ITCMDBv1
IngredientID 10936

Anomalin

C24H26O7

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Herb: 12Ingredient: 1Target: 13Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10936
Core Entity Id
15319
Source Entity Count
1
Preferred Name
Anomalin
Name En
Pubchem Id
10251869
Smiles Canonical
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C
Molecular Formula
C24H26O7
Molecular Weight
426.4650
Inchikey
PNTWXEIQXBRCPS-IOWUNYDSSA-N
Inchi
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-
Isomeric Smiles
C/C=C(/C)\C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C
Cas Id
81740-07-0
Ob Score
18.0976
Mol Logp
4.3925
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.4070
Polar Surface Area
88.1300
Molecular Volume
349.8500
Alogp
5.0480

Names

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

Name
(+)-Anomalin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Augelicin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Praeruptorin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Anomalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Anomalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-anomalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-anomalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)praeruptorin d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)praeruptorin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)praeruptorin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Augelicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Augelicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Augelicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Augelicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Khellactone; (9s,10s)-form,diangeloyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Khellactone; (9s,10s)-form,diangeloyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Praeruptorin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Praeruptorin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
anomalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
khellactone; (9s,10s)-form,diangeloyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
杭白芷;狭叶当归(川白芷)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白花前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HANG BAI ZHIXIA YE DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Angelica;Narrowleaf Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Whiteflower Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-anomalin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Anomalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Anomalin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Praeruptorin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Praeruptorin B
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10S)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl (2Z,2'Z)-bis(2-methylbut-2-enoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10S)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl (2Z,2'Z)-bis(2-methylbut-2-enoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [(9R,10R)-2-keto-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2-methylbut-2-enoic acid [(9R,10R)-8,8-dimethyl-9-[(E)-2-methyl-1-oxobut-2-enoxy]-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
4970-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4970-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
73069-26-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
73069-26-8
Role
alias
Source
HERB_v2
Preferred
No
Name
73069-28-0
Role
alias
Source
HERB_v2
Preferred
No
Name
73069-28-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000236
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000236
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515272
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515272
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5447
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 5447
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1468714
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1468714
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1610853
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1610853
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2198A05
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2198A05
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0082
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0082
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0947
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0947
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000156
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000156
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574876
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000574876
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000877023
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000877023
Role
alias
Source
itcmdb_public
Preferred
No
Name
Praeruptorin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Praeruptorin D
Role
alias
Source
HERB_v2
Preferred
No
Name
REGID_for_CID_10251869
Role
alias
Source
HERB_v2
Preferred
No
Name
REGID_for_CID_10251869
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
praeruptorin d
Role
alias
Source
TCMBank
Preferred
No
Name
s9392
Role
alias
Source
HERB_v2
Preferred
No
Name
s9392
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-AnomalinAugelicinPraeruptorin D(+)praeruptorin dKhellactone; (9s,10s)-form,diangeloyl杭白芷;狭叶当归(川白芷)白花前胡BAI HUA QIAN HUHANG BAI ZHIXIA YE DANG GUITaiwan Angelica;Narrowleaf AngelicaWhiteflower Hogfennel(-)-Anomalin(-)-Praeruptorin B(9S,10S)-8,8-Dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene-9,10-diyl (2Z,2'Z)-bis(2-methylbut-2-enoate)(E)-2-methylbut-2-enoic acid [(9R,10R)-2-keto-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester(E)-2-methylbut-2-enoic acid [(9R,10R)-8,8-dimethyl-9-[(E)-2-methyl-1-oxobut-2-enoxy]-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] ester4970-26-773069-26-873069-28-0ACon1_000236AKOS037515272CCRIS 5447CHEMBL1468714CHEMBL1610853HMS2198A05HY-N0082HY-N0947MEGxp0_000156MLS000574876MLS000877023REGID_for_CID_10251869[(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[6,5-h]chromen-10-yl] (E)-2-methylbut-2-enoate[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate[(9S,10S)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate[8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoates9392

Cross References

Trusted external identifiers retained for this final record.

Cas
73069-28-081740-07-0
Herb
HBIN016254HBIN016255HBIN017347HBIN032169HBIN040647HBIN040648
Npass
NPC206452NPC287182NPC84894
Tcmid
1346134717749
Tcmsp
MOL000491MOL004653MOL011732MOL013080
Sym Map
SMIT03084SMIT06538SMIT12601SMIT13778
Tcm Id
1631621328215583177
Pub Chem
102518691070682126968598163334257172546450453
Tcmbank
TCMBANKIN008820TCMBANKIN016492TCMBANKIN024152TCMBANKIN033740TCMBANKIN033927TCMBANKIN038904TCMBANKIN050679TCMBANKIN055112
Etcm Ingredient
(+)-AnomalinAnomalinPraeruptorin D
Itcmdb Generated
ITX-INGREDIENT-1F0E0CE226F4ITX-INGREDIENT-387EEF5279A3ITX-INGREDIENT-B088A8DF33C4ITX-INGREDIENT-CF4C1B3DC2ABITX-INGREDIENT-F9241F53C901

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.9621
Jx
2.07841
Jy
2.20006
Bic
0.73476
Cic
0.99209
Phi
6.52063
Sic
0.79974
Log D
5.048
Sc 0
31
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
5.048
Chi 0
22.9219
Chi 1
14.5838
Chi 2
13.917
In Ch I
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m0/s1InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m1/s1
Mol Wt
426.4650000000002
Pmi X
347.184347.303
Cas Id
81740-07-0
Energy
41.94
Sc 3 C
15
Sc 3 P
65
Smiles
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)Cc1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@@]([H])(OC(\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])=O)[C@@]([H])(OC(=O)\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)c13c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([C@]([H])(OC(\C(\C([H])([H])[H])=C([H])\C([H])([H])[H])=O)[C@]([H])(OC(=O)\C(=C([H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])O3)c13
Zagreb
164
Chi 3 C
3.11642
Chi 3 P
11.5609
Chi V 0
18.4765
Chi V 1
10.0226
Chi V 2
7.95086
Kappa 1
25.6198
Kappa 2
10.5081
Kappa 3
5.56686
Mol Log P
4.392500000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
115.281
Chi 3 Ch
0
Dipole X
3.65763.65839
Dipole Y
1.639571.64178
Dipole Z
-0.64640.64982
Iac Mean
1.41355
In Ch Ikey
PNTWXEIQXBRCPS-IOWUNYDSSA-NPNTWXEIQXBRCPS-PVRNWPCDSA-NPNTWXEIQXBRCPS-UWOGZXHISA-N
Is Chiral
0
Ob Score
18.0975589518.09755918.09837.49557337.4955734537.49646.05546.0553407646.05534159.65459.65405959.65405908
Suppress
0
Tcm Name
杭白芷;狭叶当归(川白芷)漓江前胡白花前胡
Chi V 3 C
1.55016
Chi V 3 P
5.38383
Es Sum D O
37.272
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
7
Hbd Count
0
Iac Total
80.5727
Jurs Rasa
0.801170.80387
Jurs Rncg
0.13434
Jurs Rncs
1.353111.41069
Jurs Rpcg
0.19293
Jurs Rpcs
1.491171.77076
Jurs Rpsa
0.196120.19882
Jurs Sasa
607.752613.225
Jurs Tasa
486.917492.955
Jurs Tpsa
120.27120.835
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
110.965111.045
Shadow Xz
62.606762.8222
Shadow Yz
52.070752.1157
Shadow Nu
2.49892.49955
Tcm Name2
BAI HUA QIAN HUHANG BAI ZHIXIA YE DANG GUILI JIANG QIAN HU
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/516.mol2/TCM_database/2003_3d_all/517.mol2/TCM_database/2007_3d_all/17763.mol2
Reference
557557, 3296, 3297, 3298, 3299, 3300, 3301,3357, 55086, 5505,2
Chi V 3 Ch
0
Dipole Mag
4.060954.06131
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
23.192
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.9637
Kappa 2 Am
8.80258
Kappa 3 Am
4.49846
Num Hdonors
0
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.469
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.584
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.177
Es Sum Dss C
-0.894
Es Sum S Ch3
10.193
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-433.853-441.742
Jurs Dpsa 3
54.288254.3048
Jurs Fnsa 1
0.856930.86017
Jurs Fnsa 2
-2.14872-2.15686
Jurs Fnsa 3
-0.07674-0.07676
Jurs Fpsa 1
0.139820.14306
Jurs Fpsa 2
0.210490.21538
Jurs Fpsa 3
0.011790.01259
Jurs Pnsa 1
520.802527.483
Jurs Pnsa 2
-1305.89-1322.64
Jurs Pnsa 3
-46.6476-47.0538
Jurs Ppsa 1
85.741886.9494
Jurs Ppsa 3
7.234377.65728
Jurs Wnsa 1
316.519323.466
Jurs Wnsa 2
-793.656-811.077
Jurs Wnsa 3
-28.3501-28.8546
Jurs Wpsa 1
52.57952.8437
Jurs Wpsa 3
4.436294.65372
Num Pi Bonds
0
Tcm Name En
Likiang HogfennelTaiwan Angelica;Narrowleaf AngelicaWhiteflower Hogfennel
Admet Psa 2 D
87.622
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.046
Es Sum Sss Nh
0
Es Sum Ssss C
-1.034
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
5.048
Admet Ext Ppb
2.58876
Drug Likeness
0.407
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
5
Es Count S Ch3
6
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
7
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
16
Organic Count
31
Rad Of Gyration
3.668893.66897
Shadow Xyfrac
0.569950.57016
Shadow Xzfrac
0.617180.61953
Shadow Yzfrac
0.668340.66885
Strain Energy
33.8333.95
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
426.168
Molecular Sasa
637.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.918415.9233
Shadow Ylength
12.230412.2312
Shadow Zlength
6.370156.37045
Admet Bbb Level
4
Isomeric Smiles
C/C=C(/C)\C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/CC/C=C(/C)\C(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/CC/C=C(/C)\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)/C(=C\C)/C
Molecular Savol
560.015
Molecule Weight
426.5
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.52481
Admet Solubility
-6.252
Canonical Smiles
CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C(=CC)C
Herb Alias Names
(-)-Praeruptorin B(-)-Anomalin4970-26-7[(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoateMLS000574876CHEMBL1610853HMS2198A05HY-N0947REGID_for_CID_10251869
Minimized Energy
7.998.11
Molecular Weight
426.170
Molecular Volume
349.85352.26
Molecular Weight
0426.459426.46
Num Macro Chains
0
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
121.292
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.818
Admet Ext Hepatotoxic
-1.26025
Admet Unknown Alog P98
0
Molecular Surface Area
449.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
88.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.19
Admet Ext Ppb Applicability#Md
12.7065
Fda Maximum Daily Dose (Fdamdd)
0.3630.484
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8972
Admet Ext Ppb Applicability#Mdpvalue
0.014545
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
13.7134
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000343.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.407