ITCMDBv1
IngredientID 4232

Butylphthalide

C12H14O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Meta-analysis: 12Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4232
Core Entity Id
7891
Source Entity Count
1
Preferred Name
Butylphthalide
Name En
Pubchem Id
449242
Smiles Canonical
CCCC[C@H]1OC(=O)c2ccccc21
Molecular Formula
C12H14O2
Molecular Weight
190.2420
Inchikey
HJXMNVQARNZTEE-LLVKDONJSA-N
Inchi
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
Isomeric Smiles
CCCCC1C2=CC=CC=C2C(=O)O1
Cas Id
Ob Score
47.8960
Mol Logp
3.0883
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.6840
Polar Surface Area
26.3000
Molecular Volume
163.9500
Alogp
3.1900

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-Butyl-Phthalide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dl-3N-Butylphthalide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Butylphthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Butylphthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-butylphthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-butylphthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-butylphthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-n-Butylphthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-n-butylphthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-n-butylphthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-n-butylphthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butylphthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butylphthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butylphthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dl-3N-Butylphthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dl-3n-butylphthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dl-3n-butylphthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
butylphthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
butylphthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dl-3n-butylphthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
当归;川芎;新疆槁本;短片槁本;辽槁本;东当归;旱芹变种;槁本;藁本
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG;XIN JIANG GAO BEN;DUAN PIAN GAO BEN;LIAO GAO BEN;DONG DANG GUI;HAN QIN BIAN ZHONG;GAO BEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Angelica sinensis;(Wallich Ligusticum);Vaginate Hemlockparsley;Shortlobe Ligusticum;Chuanxiong;Jehol Ligusticum;AcuteIobed AngeIica;Wildcelery Variety;Chinese Ligusticum;Wildcelery Variety
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Poria cocos
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R)-3-butyl-3H-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3-butyl-3H-isobenzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-3-Butylphthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3-Butylphthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-butylisobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3-butylisobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-3-n-butylphthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-3-n-butylphthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(r)-butylphthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-butylphthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butyl-, (3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-butyl-, (3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
125412-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
125412-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-BUTYLPHTHALIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-BUTYLPHTHALIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Butyl-1(3H)-isobenzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Butyl-1(3H)-isobenzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Butyl-phthalide
Role
alias
Source
TCMBank
Preferred
No
Name
3-N-BUTYLPHATHLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-N-BUTYLPHATHLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-butylisobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-butylisobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-n-Butylphthalide
Role
alias
Source
TCMBank
Preferred
No
Name
3-n-Butylphthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-n-Butylphthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
6066-49-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6066-49-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
9465GZ4W47
Role
alias
Source
HERB_v2
Preferred
No
Name
9465GZ4W47
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylphthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butylphthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylphthalide, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butylphthalide, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL249818
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL249818
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3334
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3334
Role
alias
Source
itcmdb_public
Preferred
No
Name
I-NBP
Role
alias
Source
HERB_v2
Preferred
No
Name
I-NBP
Role
alias
Source
itcmdb_public
Preferred
No
Name
NBP
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalide, 3-butyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalide, 3-butyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-Butyl-PhthalideDl-3N-Butylphthalide3-Butylphthalide3-n-Butylphthalide当归当归;川芎;新疆槁本;短片槁本;辽槁本;东当归;旱芹变种;槁本;藁本茯苓CHUAN XIONG;XIN JIANG GAO BEN;DUAN PIAN GAO BEN;LIAO GAO BEN;DONG DANG GUI;HAN QIN BIAN ZHONG;GAO BENAngelica sinensisAngelica sinensis;(Wallich Ligusticum);Vaginate Hemlockparsley;Shortlobe Ligusticum;Chuanxiong;Jehol Ligusticum;AcuteIobed AngeIica;Wildcelery Variety;Chinese Ligusticum;Wildcelery VarietyPoria cocos(3R)-3-butyl-3H-2-benzofuran-1-one(3R)-3-butyl-3H-isobenzofuran-1-one(R)-3-Butylphthalide(R)-3-butylisobenzofuran-1(3H)-one(R)-3-n-butylphthalide(r)-butylphthalide1(3H)-Isobenzofuranone, 3-butyl-1(3H)-Isobenzofuranone, 3-butyl-, (3R)-125412-70-63-Butyl-1(3H)-isobenzofuranone3-N-BUTYLPHATHLIDE3-butylisobenzofuran-1(3H)-one6066-49-59465GZ4W47Butylphthalide, (R)-CHEMBL249818FEMA No. 3334I-NBPNBPPhthalide, 3-butyl-13.补虚药(60-62)4.利水渗湿药(27-27)dampness-resolving medicinaltonifying and replenishing medicinal1.利水消肿药(11-11)3.补血药 (6-7)blood-tonifying medicinalwater-draining and swelling-dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
6066-49-5
Hit
C0610
Herb
HBIN008352HBIN008363HBIN008978HBIN019146HBIN024297
Npass
NPC265407NPC83628
Tcmid
231562329428033781238275
Tcmsp
MOL002189MOL008285
Sym Map
SMIT04484SMIT09595SMIT14538SMIT18312SMIT21102
Tcm Id
1897120946210512433824339243402434124342604481659941
Pub Chem
449242613619990075
Tcmbank
TCMBANKIN005340TCMBANKIN019913TCMBANKIN034202TCMBANKIN052428TCMBANKIN052474TCMBANKIN057748TCMBANKIN060833
Drug Bank
DB12749
Etcm Ingredient
3-Butyl-phthalide3-Butylphthalide3-n-Butylphthalidebutylphthalide
Itcmdb Generated
ITX-INGREDIENT-013D31CBDBCBITX-INGREDIENT-2B4889BCF07FITX-INGREDIENT-7A522973FF6CITX-INGREDIENT-81F5420D06B2ITX-INGREDIENT-96C0ED36942AITX-INGREDIENT-BD0728DE9299ITX-INGREDIENT-C7A2DBB06DF6ITX-INGREDIENT-E26254563122ITX-INGREDIENT-E2F1371D6CE7ITX-INGREDIENT-F0677ADEA6BE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.521643.66449
Jx
2.058232.15492
Jy
2.12882.22799
Bic
0.829020.87879
Cic
0.142850.28571
Phi
2.637952.82331
Sic
0.924950.96247
Log D
3.193.252
Sc 0
14
Sc 1
15
Sc 2
20
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
3.193.252
Chi 0
9.96625
Chi 1
6.82569
Chi 2
5.727455.72746
In Ch I
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m1/s1
Mol Wt
190.242
Pmi X
57.925557.936658.226259.5535
Energy
22.4432.7734.2934.33
Sc 3 C
4
Sc 3 P
27
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)c(c([H])c([H])c([H])c2[H])c12C1=CC(=CC=C1COP(=O)(CCCC(=O)NCC(=O)O)O)[N+](=O)[O-]CCCCC1C2=CC=CC=C2C(=O)O1CCCCC1C2=CC=CC=C2C（=O）O1O=C1c(c([H])c([H])c([H])c2[H])c2[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O1c1([H])c([H])c([C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])OC2=O)c2c([H])c1[H]
Zagreb
70
37 Flag
37
Chi 3 C
0.67453
Chi 3 P
4.81426
Chi V 0
8.324568.58408
Chi V 1
5.125335.43179
Chi V 2
3.623423.91613
C Count
12
Kappa 1
10.5155
Kappa 2
4.67999
Kappa 3
2.17283
Mol Log P
3.088300000000001
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
54.28456.547
Chi 3 Ch
0
Dipole X
-0.16059-0.401122.031612.0359
Dipole Y
0.740510.741521.993512.09186
Dipole Z
-0.44953-0.45901-0.567720.45129
Iac Mean
1.27291.29583
In Ch Ikey
HJXMNVQARNZTEE-LLVKDONJSA-NHJXMNVQARNZTEE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.89647.89608347.8960832555.052
Suppress
0
Tcm Name
川芎;当归当归当归;川芎;新疆槁本;短片槁本;辽槁本;东当归;旱芹变种;槁本;藁本茯苓
Admet Bbb
0.4170.436
Chi V 3 C
0.28050.29923
Chi V 3 P
2.596742.88854
Es Sum D O
11.41611.45
Es Sum T N
0
E Adj Equ
151.918
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
36.283438.1872
Jurs Rasa
0.7940.795490.799110.79941
Jurs Rncg
0.306620.31095
Jurs Rncs
5.19085.330815.51933
Jurs Rpcg
0.667640.67977
Jurs Rpcs
6.288926.450176.567296.61142
Jurs Rpsa
0.200580.200880.20450.20599
Jurs Sasa
369.039370.111373.543376.149
Jurs Tasa
294.42294.903296.594300.7
Jurs Tpsa
74.135875.448875.690376.9488
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
55.8255.822956.059656.4093
Shadow Xz
39.675739.694539.724240.0614
Shadow Yz
25.802925.813225.816126.8762
Shadow Nu
2.661382.663052.664552.66876
Tcm Name2
CHUAN XIONG;XIN JIANG GAO BEN;DUAN PIAN GAO BEN;LIAO GAO BEN;DONG DANG GUI;HAN QIN BIAN ZHONG;GAO BEN
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/3-Butylphthalide.mol2/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/butylphthalide.mol2;/TCM_database/2003_3d_all/1038.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/茯苓/Structure/3-butylphthalide.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/3-n-Butylphthalide.mol2
Chi V 3 Ch
0
Dipole Mag
2.078982.178872.209292.21254
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.2945.346
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.406769.65688
Kappa 2 Am
3.926044.09308
Kappa 3 Am
1.73531.83048
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
07.658
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
01.805
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
03.981
Es Sum Dss C
-0.1661.958
Es Sum S Ch3
2.1412.159
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-314.077-314.937-319.924-321.081
Jurs Dpsa 3
36.579237.097237.546937.9822
Jurs Fnsa 1
0.92430.926690.92680.92822
Jurs Fnsa 2
-0.9068-0.91609-0.91847-0.91998
Jurs Fnsa 3
-0.08604-0.0891-0.08961-0.0903
Jurs Fpsa 1
0.071770.073190.07330.07569
Jurs Fpsa 2
0.031560.031580.032230.03329
Jurs Fpsa 3
0.011210.011380.011420.01184
Jurs Pnsa 1
341.988342.094346.734348.615
Jurs Pnsa 2
-338.948-339.053-341.089-343.651
Jurs Pnsa 3
-32.362-32.8812-33.1635-33.7306
Jurs Ppsa 1
26.809427.050927.53428.017
Jurs Ppsa 3
4.2164.217274.251624.38336
Jurs Wnsa 1
126.207126.613129.52131.131
Jurs Wnsa 2
-125.085-125.487-128.3-128.369
Jurs Wnsa 3
-12.1344-12.1729-12.2742-12.5998
Jurs Wpsa 1
10.014510.356910.36949.98285
Jurs Wpsa 3
1.555871.586321.588161.62232
Num Pi Bonds
0
Tcm Name En
Angelica sinensisAngelica sinensis;(Wallich Ligusticum);Vaginate Hemlockparsley;Shortlobe Ligusticum;Chuanxiong;Jehol Ligusticum;AcuteIobed AngeIica;Wildcelery Variety;Chinese Ligusticum;Wildcelery Variety CHUAN XIONG;Angelica sinensisPoria cocos
Level1 Name
13.补虚药(60-62)4.利水渗湿药(27-27)8.活血化瘀药(33-33);13.补虚药(60-62)
Level2 Name
1.利水消肿药(11-11)1.活血止痛药(7-7);3.补血药 (6-7)3.补血药 (6-7)
Admet Psa 2 D
26.23
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.1825.351
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.0020.085
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.193.252
Admet Ext Ppb
-0.5031710.160712
Drug Likeness
0.684
Es Count Aa Ch
04
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
02
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
02
Es Count Dss C
13
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
1416
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.337582.392432.39262.39482
Shadow Xyfrac
0.558220.55861
Shadow Xzfrac
0.693540.69489
Shadow Yzfrac
0.685970.6880.70833
Strain Energy
17.3817.5718.935.12
Es Count Ss Ch2
35
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
190.099192.115
Molecular Sasa
379.246387.207
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.345712.346312.363612.3867
Shadow Ylength
8.093938.0948.122668.15229
Shadow Zlength
4.632694.633524.635924.65426
Level1 Name En
blood-activating and stasis-resolving medicinal;tonifying and replenishing medicinaldampness-resolving medicinaltonifying and replenishing medicinal
Level2 Name En
blood-activating analgesic medicinal;blood-tonifying medicinalblood-tonifying medicinalwater-draining and swelling-dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCC1C2=CC=CC=C2C(=O)O1CCCC[C@@H]1C2=CC=CC=C2C(=O)O1
Molecular Savol
331.436336.055
Molecule Weight
190.26
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.337173-1.75353
Admet Solubility
-3.832-3.886
Canonical Smiles
CCCCC1C2=CC=CC=C2C(=O)O1
Herb Alias Names
Butylphthalide6066-49-53-n-Butylphthalide3-butylisobenzofuran-1(3H)-onePhthalide, 3-butyl-1(3H)-Isobenzofuranone, 3-butyl-3-N-BUTYLPHATHLIDE3-Butyl-1(3H)-isobenzofuranoneFEMA No. 3334
Minimized Energy
15.215.3616.9517.32
Molecular Weight
190.100
Molecular Volume
163.95164.63165.32169.78
Molecular Weight
190.238190.24190.24 g/mol360.26 g/mol
Molecule Formula
C12H14O2
Num Macro Chains
0
Molecular Formula
C12H14O2
Molecular Formula
C12H14O2C13H17N2O8P
Molecular Formula
C12H14O2
Num Rotatable Bonds
3
Num Aromatic Bonds
06
Num Aromatic Rings
01
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.702-3.115
Admet Ext Hepatotoxic
-8.37307-8.50187
Admet Unknown Alog P98
0
Molecular Surface Area
199.44203.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1270.13
Admet Ext Ppb Applicability#Md
11.047712.1324
Fda Maximum Daily Dose (Fdamdd)
0.0450.1170.777
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.86169.77919
Admet Ext Ppb Applicability#Mdpvalue
0.0697670.461921
Molecular Fractional Polar Surface Area
0.1280.131
Admet Ext Hepatotoxic Applicability#Md
10.90078.64941
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028530.159332
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0084590.634193
Quantitative Estimate Of Drug Likeness（Qed）
0.684