TCMPGID40183
BASIC INFORMATION
Ingredient name:
(-)-gamma-cadinene
Source database:
ETCM2.0
Canonical SMILES:
CC1=CC2C(CC1)C(=C)CCC2C(C)C
Isomeric SMILES:
[C@@H]12[C@@H](CCC(=C)[C@H]1CCC(=C2)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/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15+/m0/s1
InChIKey:
WRHGORWNJGOVQY-RBSFLKMASA-N
IUPAC name:
(1S,4aS,8aS)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
Molecular formula:
Molecular weight:
204.19
Physicochemical property:
LogS = -4.893, LogD = 4.546, LogP = 5.155
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.548
SAscore:
3.953
Fsp3:
0.733
MCE-18:
30.462
NPscore:
3.085
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:
-4.434
MDCK Permeability:
1.5e-05
Pgp-inhibitor:
0.107
Pgp-substrate:
0.005
F20%:
0.955
F30%:
0.079
HIA:
0.003
Distribution
PPB:
94.16%
BBB Penetration:
0.251
VD:
3.134
Fu:
4.14%
Metabolism
CYP1A2 inhibitor:
0.881
CYP1A2 substrate:
0.454
CYP2C19 inhibitor:
0.38
CYP2C19 substrate:
0.894
CYP2C9 inhibitor:
0.585
CYP2C9 substrate:
0.237
CYP2D6 inhibitor:
0.014
CYP2D6 substrate:
0.182
CYP3A4 inhibitor:
0.274
CYP3A4 substrate:
0.463
Excretion
CL:
8.032
T1/2:
0.115
Toxicity
hERG Blockers:
0.069
H-HT:
0.287
DILI:
0.588
AMES Toxicity:
0.025
Rat Oral Acute Toxicity:
0.221
FDAMDD:
0.292
Skin Sensitization:
0.059
Carcinogencity:
0.324
Eye Corrosion:
0.031
Eye Irritation:
0.106
Respiratory Toxicity:
0.616
Environmental Toxicity
Bioconcentration Factors:
2.988
IGC50:
3.17
LC50FM:
4.633
LC50DM:
4.965
Tox21 Pathway
NR-AR:
0.464
NR-AR-LBD:
0.009
NR-AhR:
0.009
NR-Aromatase:
0.005
NR-ER:
0.813
NR-ER-LBD:
0.89
NR-PPAR-gamma:
0.003
SR-ARE:
0.026
SR-ATAD5:
0.004
SR-HSE:
0.152
SR-MMP:
0.053
SR-p53:
0.007
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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