ITCMDBv1
IngredientID 12681

Bicyclosesquiphellandrene

C15H24

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

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Herb: 10Ingredient: 1Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12681
Core Entity Id
17266
Source Entity Count
1
Preferred Name
Bicyclosesquiphellandrene
Name En
Pubchem Id
10750739
Smiles Canonical
CC1CCC(C2=CC(=C)CCC12)C(C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
RNDFUOKDULDZPR-BFHYXJOUSA-N
Inchi
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3
Isomeric Smiles
CC1CCC(C2=CC(=C)CCC12)C(C)C
Cas Id
54324-03-7
Ob Score
19.5007
Mol Logp
4.5811
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.5860
Polar Surface Area
0.0000
Molecular Volume
198.5900
Alogp
4.7980

Names

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

Name
(1R,4S,4Ar)-1-Isopropyl-4-Methyl-7-Methylene-2,3,4,4A,5,6-Hexahydro-1H-Naphthalene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Epi-Bicyclosesauiphellandrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,4S,4Ar)-1-Isopropyl-4-Methyl-7-Methylene-2,3,4,4A,5,6-Hexahydro-1H-Naphthalene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,4S,4aR)-1-isopropyl-4-methyl-7-methylene-2,3,4,4a,5,6-hexahydro-1H-naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,4S,4aR)-1-isopropyl-4-methyl-7-methylene-2,3,4,4a,5,6-hexahydro-1H-naphthalene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,4s,4ar)-1-isopropyl-4-methyl-7-methylene-2,3,4,4a,5,6-hexahydro-1h-naphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,4s,4ar)-1-isopropyl-4-methyl-7-methylene-2,3,4,4a,5,6-hexahydro-1h-naphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bicyclosesquiphellandrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bicyclosesquiphellandrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bicyclosesquiphellandrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bicyclosesquiphellandrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bicyclosesquiphellandrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Epi-Bicyclosesauiphellandrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epi-bicyclosesauiphellandrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epi-bicyclosesauiphellandrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epi-bicyclosesauiphellandrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
罗勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Basil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Epi-bicyclosesquiphellandrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Epi-bicyclosesquiphellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Epi-bicyclosesqulphellandrene
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Bicyclosesquiphellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Bicyclosesquiphellandrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,4aR)-1,2,3,4,4a,5,6,7-Octahydro-4-methyl-7-methylene-1-(1-methylethyl)naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,4aR)-1,2,3,4,4a,5,6,7-Octahydro-4-methyl-7-methylene-1-(1-methylethyl)naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4R,4aR)-1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,4aR)-1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-epi-Bicyclosesquiphellandrene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-epi-Bicyclosesquiphellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
262352-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
262352-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:61688
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:61688
Role
alias
Source
HERB_v2
Preferred
No
Name
HBU94992M5
Role
alias
Source
HERB_v2
Preferred
No
Name
HBU94992M5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Muurola-4(14),5-diene, trans-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Muurola-4(14),5-diene, trans-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1R,4S,4aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1R,4S,4aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1S,4R,4aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1S,4R,4aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27131290
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27131290
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67866103
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q67866103
Role
alias
Source
HERB_v2
Preferred
No
Name
RNDFUOKDULDZPR-MCIONIFRSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
RNDFUOKDULDZPR-MCIONIFRSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RNDFUOKDULDZPR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
RNDFUOKDULDZPR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Muurola-4(14),5-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Muurola-4(14),5-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-?Muurola-?4(15)?,?5-?diene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-?Muurola-?4(15)?,?5-?diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Muurola-4(14),4-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Muurola-4(14),4-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+ )-Epi-Bicyclosesquiphel-Landrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-epi-bicyclosesquiphellandrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epi-bicyclosesquiphellandrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
epi-bicyclosesquiphellandrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4R,4aS)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Epibicyclosesquiphellandrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
54274-73-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
B9ACS6HA3Y
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192967
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901308048
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,4S,4Ar)-1-Isopropyl-4-Methyl-7-Methylene-2,3,4,4A,5,6-Hexahydro-1H-NaphthaleneEpi-Bicyclosesauiphellandrene罗勒LUO LEBasil(+)-Epi-bicyclosesquiphellandrene(+)-Epi-bicyclosesqulphellandrene(-)-Bicyclosesquiphellandrene(1R,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene(1R,4S,4aR)-1,2,3,4,4a,5,6,7-Octahydro-4-methyl-7-methylene-1-(1-methylethyl)naphthalene(1R,4S,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene(1S,4R,4aR)-1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene1-Isopropyl-4-methyl-7-methylene-1,2,3,4,4a,5,6,7-octahydronaphthalene1-epi-Bicyclosesquiphellandrene262352-87-4CHEBI:61688HBU94992M5Muurola-4(14),5-diene, trans-Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1R,4S,4aR)-Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1S,4R,4aR)-Q27131290Q67866103RNDFUOKDULDZPR-MCIONIFRSA-NRNDFUOKDULDZPR-UHFFFAOYSA-Ncis-Muurola-4(14),5-dienetrans-?Muurola-?4(15)?,?5-?dienetrans-Muurola-4(14),4-diene(+ )-Epi-Bicyclosesquiphel-LandreneEpi-bicyclosesquiphellandrene丁香Eugenia caryopyhllata(1S,4R,4aS)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene(1S,4R,4aS)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene1-Epibicyclosesquiphellandrene54274-73-6B9ACS6HA3YCHEBI:192967DTXSID90130804817.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
54324-03-7
Herb
HBIN003133HBIN018473HBIN025271HBIN025273
Npass
NPC18956NPC291100NPC244858
Tcmid
23573434333717
Tcmsp
MOL002061MOL003004MOL013201
Sym Map
SMIT04373SMIT05148SMIT13887SMIT19599
Tcm Id
4606
Pub Chem
10750739513517095214961097659791747125
Tcmbank
TCMBANKIN006575TCMBANKIN026370TCMBANKIN049745TCMBANKIN032263TCMBANKIN047628
Etcm Ingredient
(1R,4S,4aR)-1-isopropyl-4-methyl-7-methylene-2,3,4,4a,5,6-hexahydro-1H-naphthaleneBicyclosesquiphellandrene(+)-epi-bicyclose-squi-phellandrene(+)-epi-bicyclosesquiphellandrene
Itcmdb Generated
ITX-INGREDIENT-13C05F132632ITX-INGREDIENT-98435D0D6556ITX-INGREDIENT-99B5401C0159ITX-INGREDIENT-42D515B444B4ITX-INGREDIENT-6CE368C39217ITX-INGREDIENT-705841929FCDITX-INGREDIENT-709D6E9EA84B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.13957
Jx
2.27446
Jy
2.27446
Bic
0.7529
Cic
0.76731
Phi
3.04117
Sic
0.80359
Log D
4.798
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
4.798
Chi 0
10.9996
Chi 1
7.09222
Chi 2
6.70843
In Ch I
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14+/m0/s1InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1
Mol Wt
204.357
Pmi X
98.7705
Cas Id
54324-03-7
Energy
5.64
Sc 3 C
6
Sc 3 P
30
Smiles
CC1CCC(C2=CC(=C)CCC12)C(C)C[C@@]12([H])C(=C([H])C(=C([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H]
Zagreb
78
37 Flag
37
Chi 3 C
1.26595
Chi 3 P
5.30976
Chi V 0
10.4223
Chi V 1
6.48527
Chi V 2
5.85289
C Count
15
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
4.581100000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.525
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
RNDFUOKDULDZPR-BFHYXJOUSA-NRNDFUOKDULDZPR-MCIONIFRSA-NRNDFUOKDULDZPR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.5006909719.50069119.50122.31322.3131045322.31310524.81224.81247006
Suppress
0
Tcm Name
罗勒
Admet Bbb
1.329
Chi V 3 C
1.0453
Chi V 3 P
4.42818
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12974
Jurs Rncs
7.89709
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
383.302
Jurs Tasa
383.302
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
63.8098
Shadow Xz
32.5954
Shadow Yz
31.0963
Shadow Nu
2.52329
Tcm Name2
LUO LE
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/02357.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9801
Kappa 2 Am
4.15457
Kappa 3 Am
2.04417
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
4.147
Es Sum Dds N
0
Es Sum Ds Ch
2.425
Es Sum Dss C
3.098
Es Sum S Ch3
7.175
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-383.302
Jurs Dpsa 3
22.2512
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.73832
Jurs Fnsa 3
-0.05806
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
383.302
Jurs Pnsa 2
-282.999
Jurs Pnsa 3
-22.2512
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
146.92
Jurs Wnsa 2
-108.474
Jurs Wnsa 3
-8.52895
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Basil
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.406
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.413
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.798
Admet Ext Ppb
2.32658
Drug Likeness
0.586
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.84028
Shadow Xyfrac
0.63461
Shadow Xzfrac
0.77289
Shadow Yzfrac
0.78036
Strain Energy
1.07
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
414.216
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3158
Shadow Ylength
9.74708
Shadow Zlength
4.08822
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1CCC(C2=CC(=C)CCC12)C(C)CC[C@@H]1CC[C@@H](C2=CC(=C)CC[C@@H]12)C(C)CC[C@H]1CC[C@@H](C2=CC(=C)CC[C@H]12)C(C)C
Molecular Savol
352.801
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.42388
Admet Solubility
-5.59
Canonical Smiles
CC1CCC(C2=CC(=C)CCC12)C(C)C
Herb Alias Names
262352-87-4Muurola-4(14),5-diene, trans-HBU94992M5(1R,4S,4aR)-1,2,3,4,4a,5,6,7-Octahydro-4-methyl-7-methylene-1-(1-methylethyl)naphthaleneNaphthalene, 1,2,3,4,4a,5,6,7-octahydro-4-methyl-7-methylene-1-(1-methylethyl)-, (1R,4S,4aR)-
Minimized Energy
4.57
Molecular Weight
204.190
Molecular Volume
198.59
Molecular Weight
204.35
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.013
Admet Ext Hepatotoxic
-5.09212
Admet Unknown Alog P98
0
Molecular Surface Area
239.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.46338
Fda Maximum Daily Dose (Fdamdd)
0.8170.910
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4989
Admet Ext Ppb Applicability#Mdpvalue
0.980148
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
11.3041
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000975
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002254
Quantitative Estimate Of Drug Likeness（Qed）
0.586