TCMPGID40487
BASIC INFORMATION
Ingredient name:
(1r,7s,8ar)-1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carbaldehyde
Source database:
ETCM2.0,HERB2.0,TCM2COVID
Canonical SMILES:
CC1CCC2=C(CCC(CC12)C(=C)C)C=O
Isomeric SMILES:
C12=C(CC[C@@H](C[C@@H]1[C@@H](CC2)C)C(=C)C)C=O
InChI:
InChI=1S/C15H22O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h9,11-12,15H,1,4-8H2,2-3H3/t11-,12+,15-/m1/s1
InChIKey:
BEDIGDJDGGJUFI-TYNCELHUSA-N
IUPAC name:
(1R,7S,8aR)-1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulene-4-carbaldehyde
Molecular formula:
Molecular weight:
218.17
Physicochemical property:
LogS = -4.537, LogD = 4.246, LogP = 4.716
Structure
CROSS REFERENCES
PubChem CID:
NA
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:
0.507
SAscore:
4.209
Fsp3:
0.667
MCE-18:
31.68
NPscore:
2.794
Lipinski Rule:
Accepted
Pfizer Rule:
Rejected
GSK Rule:
Rejected
Golden Triangle:
Accepted
PAINS:
0 alert(s)
ALARM NMR Rule:
2 alert(s)
BMS Rule:
1 alert(s)
Chelator Rule:
0 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.592
MDCK Permeability:
1.78e-05
Pgp-inhibitor:
0.005
Pgp-substrate:
0.001
F20%:
0.044
F30%:
0.008
HIA:
0.01
Distribution
PPB:
88.06%
BBB Penetration:
0.237
VD:
1.936
Fu:
10.56%
Metabolism
CYP1A2 inhibitor:
0.418
CYP1A2 substrate:
0.462
CYP2C19 inhibitor:
0.213
CYP2C19 substrate:
0.805
CYP2C9 inhibitor:
0.119
CYP2C9 substrate:
0.28
CYP2D6 inhibitor:
0.026
CYP2D6 substrate:
0.698
CYP3A4 inhibitor:
0.307
CYP3A4 substrate:
0.44
Excretion
CL:
4.021
T1/2:
0.358
Toxicity
hERG Blockers:
0.031
H-HT:
0.23
DILI:
0.431
AMES Toxicity:
0.02
Rat Oral Acute Toxicity:
0.009
FDAMDD:
0.911
Skin Sensitization:
0.935
Carcinogencity:
0.691
Eye Corrosion:
0.897
Eye Irritation:
0.93
Respiratory Toxicity:
0.95
Environmental Toxicity
Bioconcentration Factors:
1.974
IGC50:
4.008
LC50FM:
5.192
LC50DM:
5.073
Tox21 Pathway
NR-AR:
0.27
NR-AR-LBD:
0.694
NR-AhR:
0.008
NR-Aromatase:
0.617
NR-ER:
0.19
NR-ER-LBD:
0.172
NR-PPAR-gamma:
0.092
SR-ARE:
0.305
SR-ATAD5:
0.011
SR-HSE:
0.273
SR-MMP:
0.054
SR-p53:
0.541
Toxicophore Rules
Acute Toxicity Rule:
1 alert(s)
Genotoxic Carcinogenicity Rule:
1 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
3 alert(s)
NonBiodegradable Rule:
0 alert(s)
SureChEMBL Rule:
1 alert(s)
Related Herbs
Dev Tool
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