TCMPGID40011
BASIC INFORMATION
Ingredient name:
(+)-alpha-cadinene
Source database:
TM-MC
Canonical SMILES:
CC1=CC2C(CC1)C(=CCC2C(C)C)C
Isomeric SMILES:
[C@H]12[C@@H](CC=C([C@@H]1CCC(=C2)C)C)C(C)C
InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m0/s1
InChIKey:
QMAYBMKBYCGXDH-KKUMJFAQSA-N
IUPAC name:
(1S,4aR,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene
Molecular formula:
Molecular weight:
204.35
Physicochemical property:
LogS = -5.173, LogD = 4.785, LogP = 6.135
Structure
CROSS REFERENCES
MEDICINAL CHEMISTRY
QED:
0.548
SAscore:
3.925
Fsp3:
0.733
MCE-18:
29.538
NPscore:
2.981
Lipinski Rule:
Accepted
Pfizer Rule:
Rejected
GSK Rule:
Rejected
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
0 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.385
MDCK Permeability:
1.6e-05
Pgp-inhibitor:
0.016
Pgp-substrate:
0.018
F20%:
0.997
F30%:
0.98
HIA:
0.004
Distribution
PPB:
94.64%
BBB Penetration:
0.138
VD:
5.373
Fu:
3.05%
Metabolism
CYP1A2 inhibitor:
0.869
CYP1A2 substrate:
0.453
CYP2C19 inhibitor:
0.581
CYP2C19 substrate:
0.861
CYP2C9 inhibitor:
0.734
CYP2C9 substrate:
0.261
CYP2D6 inhibitor:
0.054
CYP2D6 substrate:
0.221
CYP3A4 inhibitor:
0.522
CYP3A4 substrate:
0.349
Excretion
CL:
14.18
T1/2:
0.118
Toxicity
hERG Blockers:
0.069
H-HT:
0.329
DILI:
0.456
AMES Toxicity:
0.026
Rat Oral Acute Toxicity:
0.051
FDAMDD:
0.052
Skin Sensitization:
0.37
Carcinogencity:
0.426
Eye Corrosion:
0.625
Eye Irritation:
0.845
Respiratory Toxicity:
0.348
Environmental Toxicity
Bioconcentration Factors:
3.033
IGC50:
3.111
LC50FM:
4.144
LC50DM:
5.75
Tox21 Pathway
NR-AR:
0.015
NR-AR-LBD:
0.005
NR-AhR:
0.008
NR-Aromatase:
0.003
NR-ER:
0.25
NR-ER-LBD:
0.52
NR-PPAR-gamma:
0.003
SR-ARE:
0.028
SR-ATAD5:
0.003
SR-HSE:
0.205
SR-MMP:
0.458
SR-p53:
0.006
Toxicophore Rules
Acute Toxicity Rule:
1 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
0 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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