ITCMDBv1
IngredientID 10449

Alpha-santalol

C15H24O

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10449
Core Entity Id
14775
Source Entity Count
1
Preferred Name
Alpha-santalol
Name En
Pubchem Id
11085337
Smiles Canonical
C/C(=C/CC[C@]1(C)C2C[C@@H]3[C@H](C2)C31C)CO
Molecular Formula
C15H24O
Molecular Weight
220.3560
Inchikey
OJYKYCDSGQGTRJ-GMRLKCGNSA-N
Inchi
InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5+
Isomeric Smiles
C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO
Cas Id
115-71-9
Ob Score
23.7268
Mol Logp
3.3874
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.7160
Polar Surface Area
20.2300
Molecular Volume
213.3400
Alogp
3.0320

Names

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

Name
(Z)-2-Methyl-5-[(1R,2S,4S)-2-Methyl-3-Methylene-2-Norbornanyl]Pent-2-En-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(Z)-2-Methyl-5-[(1R,2S,4S)-2-Methyl-3-Methylene-2-Norbornanyl]Pent-2-En-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(z)-2-methyl-5-[(1r,2s,4s)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(z)-2-methyl-5-[(1r,2s,4s)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-Santalol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Santalol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alpha-santalol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-santalol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Santalol,cis,alpha-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Santalol,cis,alpha-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Santalol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参 ;厚朴;五味子(北五味子);檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN;HOU PO;WU WEI ZI;TAN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng ;Officinal Mangolia ;Chinese MagnoIiavine;Sanda lwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-beta-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-beta-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-.alpha.-santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-alpha-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)- .alpha.-Santalool
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)- .alpha.-Santalool
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-2-methyl-5-[(1R,4S,6S)-6-methyl-5-methylidene-6-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-alpha-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-alpha-Santalol
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-alpha-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(cis)-alpha-santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(cis)-alpha-santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-(E)-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-(E)-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(2,6))hept-3-yl)-2-m
Role
alias
Source
TCMBank
Preferred
No
Name
2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(sup 2,6))hept-3-yl)-2-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(sup 2,6))hept-3-yl)-2-methyl-, (R(Z))-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-, stereoisomer
Role
alias
Source
TCMBank
Preferred
No
Name
2-Penten-1-ol, 5-(2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl)-2-methyl-, [R(Z)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Penten-1-ol, 5-(2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl)-2-methyl-, [R(Z)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
27542-07-0
Role
alias
Source
HERB_v2
Preferred
No
Name
27542-07-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(2,3-Dimethyltricyclo(2.2.1.0(2,6))hept-3-yl)-2-methyl-2-penten-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
5-(2,3-Dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-2-penten-1-ol stereoisomer
Role
alias
Source
TCMBank
Preferred
No
Name
5-(2,3-Dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methylpent-2-en-1-ol, stereoisomer
Role
alias
Source
TCMBank
Preferred
No
Name
ALPHA-SANTALOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Argeol
Role
alias
Source
TCMBank
Preferred
No
Name
Arheol
Role
alias
Source
TCMBank
Preferred
No
Name
Cis-a-Santalol
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30892298
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30892298
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 204-102-8
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3421
Role
alias
Source
TCMBank
Preferred
No
Name
LS-102120
Role
alias
Source
TCMBank
Preferred
No
Name
PDEQKAVEYSOLJX-RTZAIZKDSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
PDEQKAVEYSOLJX-RTZAIZKDSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14363250
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL300787
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL300787
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL301320
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL301320
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santalol, alpha-
Role
alias
Source
TCMBank
Preferred
No
Name
Santalol, cis,.alpha.-
Role
alias
Source
HERB_v2
Preferred
No
Name
Santalol, cis,.alpha.-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santalol, cis,α-
Role
alias
Source
TCMBank
Preferred
No
Name
a-santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
a-santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Santal-10-en-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Santal-10-en-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha.-Santalol
Role
alias
Source
TCMBank
Preferred
No
Name
cis-alpha-Santalol
Role
alias
Source
TCMBank
Preferred
No
Name
d-.alpha.-Santalol
Role
alias
Source
HERB_v2
Preferred
No
Name
d-.alpha.-Santalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-alpha-Santalol
Role
alias
Source
TCMBank
Preferred
No
Name
α-Santalol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(Z)-2-Methyl-5-[(1R,2S,4S)-2-Methyl-3-Methylene-2-Norbornanyl]Pent-2-En-1-OlSantalol,cis,alpha-人参 ;厚朴;五味子(北五味子);檀香檀香REN SHEN;HOU PO;WU WEI ZI;TAN XIANGGinseng ;Officinal Mangolia ;Chinese MagnoIiavine;Sanda lwoodTAN XIANG(+/-)-beta-Santalol(E)-.alpha.-santalol(E)-alpha-Santalol(Z)- .alpha.-Santalool(Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol(Z)-2-methyl-5-[(1R,4S,6S)-6-methyl-5-methylidene-6-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol(Z)-alpha-Santalol(cis)-alpha-santalol.alpha.-Santalol.beta.-(E)-Santalol2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(2,6))hept-3-yl)-2-m2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(sup 2,6))hept-3-yl)-2-methyl2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.0(sup 2,6))hept-3-yl)-2-methyl-, (R(Z))-2-Penten-1-ol, 5-(2,3-dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-, stereoisomer2-Penten-1-ol, 5-(2,3-dimethyltricyclo[2.2.1.0(2,6)]hept-3-yl)-2-methyl-, [R(Z)]-27542-07-05-(2,3-Dimethyltricyclo(2.2.1.0(2,6))hept-3-yl)-2-methyl-2-penten-1-ol5-(2,3-Dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methyl-2-penten-1-ol stereoisomer5-(2,3-Dimethyltricyclo(2.2.1.02,6)hept-3-yl)-2-methylpent-2-en-1-ol, stereoisomerArgeolArheolCis-a-SantalolDTXSID30892298EINECS 204-102-8HSDB 3421LS-102120PDEQKAVEYSOLJX-RTZAIZKDSA-NSCHEMBL14363250SCHEMBL300787SCHEMBL301320Santalol, alpha-Santalol, cis,.alpha.-Santalol, cis,α-a-santalolalpha-Santal-10-en-12-olalpha.-Santalolcis-alpha-Santalold-.alpha.-Santalold-alpha-Santalolα-Santalol

Cross References

Trusted external identifiers retained for this final record.

Cas
115-71-9
Hit
C1022
Herb
HBIN015668HBIN015669HBIN043062HBIN048743
Npass
NPC274012NPC308297NPC91016
Tcmid
19291230443329440925
Tcmsp
MOL002769MOL006741MOL008319MOL011607
Sym Map
SMIT00313SMIT04957SMIT08309SMIT17579
Tcm Id
11253112541125511256112571125811259175801758117582175836880
Pub Chem
11085337200550182005501924832102528153153687976857559
Tcmbank
TCMBANKIN000382TCMBANKIN016692TCMBANKIN057167TCMBANKIN058892
Etcm Ingredient
(Z)-2-methyl-5-[(1R,2S,4S)-2-methyl-3-methylene-2-norbornanyl]pent-2-en-1-olAlpha-Santalol
Itcmdb Generated
ITX-INGREDIENT-3998B7B473B5ITX-INGREDIENT-6568EA3507C8ITX-INGREDIENT-7ECCAF068DB3ITX-INGREDIENT-981DC156B99B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.45281
Jx
1.66887
Jy
1.67903
Bic
0.81282
Cic
0.54718
Phi
2.11696
Sic
0.8632
Log D
3.032
Sc 0
16
Sc 1
18
Sc 2
30
Type
Other ingredients
Alog P
3.032
Chi 0
11.552
Chi 1
7.53685
Chi 2
7.48712
In Ch I
InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5+InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m0/s1
Mol Wt
220.356
Pmi X
56.839858.4168
Cas Id
115-71-9
Energy
84.1293.29
Sc 3 C
12
Sc 3 P
45
Smiles
C([H])([H])([H])[C@@](C([H])(C1([H])[H])C2([H])[H])(C(C([H])([H])[H])([C@]13[H])[C@@]23[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H])[H]C1([H])([H])[C@@]2([H])[C@]([H])(C2(C([H])([H])[H])[C@@]3(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])C13[H]CC(=CCCC1(C2CC3C1(C3C2)C)C)CO
Zagreb
96
37 Flag
37
Chi 3 C
1.83469
Chi 3 P
7.04893
Chi V 0
10.7921
Chi V 1
6.80266.80261
Chi V 2
6.82873
C Count
15
Kappa 1
11.1111
Kappa 2
3.26666
Kappa 3
1.25827
Mol Log P
3.3874000000000033.697600000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
67.469
Chi 3 Ch
0.16666
Dipole X
-0.912911.24182
Dipole Y
-0.613480.13969
Dipole Z
-0.04121-0.22451
Iac Mean
1.10586
In Ch Ikey
OJYKYCDSGQGTRJ-GMRLKCGNSA-NPDEQKAVEYSOLJX-BJMVGYQFSA-NPDEQKAVEYSOLJX-YHYXMXQVSA-N
Is Chiral
0
Ob Score
23.72684523.7268453723.72762.84778862.8477884662.848
Suppress
0
Tcm Name
人参 ;厚朴;五味子(北五味子);檀香檀香
Admet Bbb
0.454
Chi V 3 C
1.75013
Chi V 3 P
6.36485
Es Sum D O
0
Es Sum T N
0
E Adj Equ
223.978
E Adj Mag
354.413
Hba Count
0
Hbd Count
1
Iac Total
44.2347
Jurs Rasa
0.887570.88783
Jurs Rncg
0.39257
Jurs Rncs
18.087218.2554
Jurs Rpcg
1
Jurs Rpcs
26.809431.6399
Jurs Rpsa
0.112160.11242
Jurs Sasa
410.777413.621
Jurs Tasa
364.705367.12
Jurs Tpsa
46.072846.5014
Num Atoms
16
Num Bonds
18
Num Rings
4
Shadow Xy
56.369957.6486
Shadow Xz
49.272450.2781
Shadow Yz
32.144532.4401
Shadow Nu
1.679281.70222
Tcm Name2
REN SHEN;HOU PO;WU WEI ZI;TAN XIANG
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/7500.mol2/TCM_database/5.理气药(22-22)/檀香/Structure/alpha-santalol.mol2
Reference
6, 658
Chi V 3 Ch
0.16666
Dipole Mag
1.122561.25034
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
8.993
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
3.12784
Kappa 3 Am
1.19297
Num Hdonors
1
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
3
Num Rings6
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.237
Es Sum Dss C
1.131
Es Sum S Ch3
7.1
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-350.341-357.159
Jurs Dpsa 3
36.213136.5367
Jurs Fnsa 1
0.92350.93473
Jurs Fnsa 2
-0.92209-0.9333
Jurs Fnsa 3
-0.08345-0.08399
Jurs Fpsa 1
0.065260.07649
Jurs Fpsa 2
0.004170.00488
Jurs Fpsa 3
0.004170.00488
Jurs Pnsa 1
381.981383.968
Jurs Pnsa 2
-381.394-383.378
Jurs Pnsa 3
-34.4997-34.5145
Jurs Ppsa 1
26.809431.6399
Jurs Ppsa 3
1.713452.02218
Jurs Wnsa 1
157.725157.996
Jurs Wnsa 2
-157.483-157.753
Jurs Wnsa 3
-14.1717-14.2759
Jurs Wpsa 1
11.012713.0869
Jurs Wpsa 3
0.703840.83641
Num Pi Bonds
0
Tcm Name En
Ginseng ;Officinal Mangolia ;Chinese MagnoIiavine;Sanda lwood TAN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.746
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.158
Es Sum Sss Nh
0
Es Sum Ssss C
1.298
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.032
Admet Ext Ppb
-1.32217
Drug Likeness
0.7160.72
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
9
Organic Count
16
Rad Of Gyration
2.366352.43841
Shadow Xyfrac
0.65130.70443
Shadow Xzfrac
0.577860.60201
Shadow Yzfrac
0.623870.65952
Strain Energy
4.497.27
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
396.424
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.592212.1698
Shadow Ylength
6.903067.27309
Shadow Zlength
7.060477.14934
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/COC/C(=C/CC[C@]1([C@@H]2CC[C@@H](C2)C1=C)C)/COC/C(=C\CCC1(C2CC3C1(C3C2)C)C)/CO
Molecular Savol
336.968
Molecule Weight
220.39
Num Atom Classes
16
Num Bridge Bonds
9
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.10378
Admet Solubility
-3.469
Canonical Smiles
CC(=CCCC1(C2CC3C1(C3C2)C)C)COCC(=CCCC1(C2CCC(C2)C1=C)C)CO
Herb Alias Names
alpha-Santal-10-en-12-ol(Z)-alpha-Santalol(Z)- .alpha.-Santalool(E)-.alpha.-santalola-santalol.alpha.-Santalold-.alpha.-Santalol(cis)-alpha-santalolSantalol, cis,.alpha.-
Minimized Energy
76.8588.8
Molecular Weight
220.180
Molecular Volume
213.34
Molecular Weight
220.35
Molecule Formula
C15H24O
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
4
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.885
Admet Ext Hepatotoxic
-7.09909
Admet Unknown Alog P98
0
Molecular Surface Area
248.98
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.131
Admet Ext Ppb Applicability#Md
9.89495
Fda Maximum Daily Dose (Fdamdd)
0.1100.484
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.75504
Admet Ext Ppb Applicability#Mdpvalue
0.926924
Molecular Fractional Polar Surface Area
0.081
Admet Ext Hepatotoxic Applicability#Md
8.85058
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.485226
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.533053
Quantitative Estimate Of Drug Likeness（Qed）
0.7160.720