TCMPGID40054
BASIC INFORMATION
Ingredient name:
(+)-delta-cadinene
Source database:
TM-MC
Canonical SMILES:
CC1=CC2C(=C(C)CCC2C(C)C)CC1
Isomeric SMILES:
CC(C)C1CCC(C)=C2CCC(C)=CC12
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,5-8H2,1-4H3
InChIKey:
FUCYIEXQVQJBKY-UHFFFAOYSA-N
IUPAC name:
4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
Molecular formula:
Molecular weight:
204.357
Physicochemical property:
LogS = -5.42, LogD = 4.529, LogP = 5.51
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NA
NPASS ID:
NA
TCMID ID:
NA
TCMSP ID:
TM-MC ID:
8352.0
HIT ID:
NA
TCM-ID ID:
NA
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.542
SAscore:
3.842
Fsp3:
0.733
MCE-18:
29.538
NPscore:
2.471
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:
-4.469
MDCK Permeability:
1.46e-05
Pgp-inhibitor:
0.707
Pgp-substrate:
0.0
F20%:
0.927
F30%:
0.456
HIA:
0.004
Distribution
PPB:
97.30%
BBB Penetration:
0.327
VD:
6.869
Fu:
2.34%
Metabolism
CYP1A2 inhibitor:
0.321
CYP1A2 substrate:
0.591
CYP2C19 inhibitor:
0.374
CYP2C19 substrate:
0.916
CYP2C9 inhibitor:
0.554
CYP2C9 substrate:
0.785
CYP2D6 inhibitor:
0.018
CYP2D6 substrate:
0.19
CYP3A4 inhibitor:
0.355
CYP3A4 substrate:
0.497
Excretion
CL:
7.421
T1/2:
0.051
Toxicity
hERG Blockers:
0.011
H-HT:
0.172
DILI:
0.741
AMES Toxicity:
0.018
Rat Oral Acute Toxicity:
0.062
FDAMDD:
0.034
Skin Sensitization:
0.037
Carcinogencity:
0.229
Eye Corrosion:
0.006
Eye Irritation:
0.203
Respiratory Toxicity:
0.021
Environmental Toxicity
Bioconcentration Factors:
3.174
IGC50:
3.562
LC50FM:
5.018
LC50DM:
5.582
Tox21 Pathway
NR-AR:
0.005
NR-AR-LBD:
0.003
NR-AhR:
0.01
NR-Aromatase:
0.003
NR-ER:
0.14
NR-ER-LBD:
0.473
NR-PPAR-gamma:
0.003
SR-ARE:
0.022
SR-ATAD5:
0.003
SR-HSE:
0.555
SR-MMP:
0.262
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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