TCMPGID40310
BASIC INFORMATION
Ingredient name:
(1r)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one
Source database:
HERB2.0,TCM2COVID,TCMID,TCMSID
Canonical SMILES:
CC1(C2CCC(C2)(C1=O)C)C
Isomeric SMILES:
CC1([C@@H]2CCC(C2)(C1=O)C)C
InChI:
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10?/m1/s1
InChIKey:
LHXDLQBQYFFVNW-PVSHWOEXSA-N
IUPAC name:
(4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
Molecular formula:
Molecular weight:
152.23
Physicochemical property:
LogS = -2.063, LogD = 2.356, LogP = 2.421
Structure
CROSS REFERENCES
PubChem CID:
CAS ID:
ChEMBL ID:
NA
SymMap ID:
NPASS ID:
NA
TCMID ID:
TCMSP ID:
NA
TM-MC ID:
NA
HIT ID:
NA
TCM-ID ID:
4979
Drug Bank ID:
NA
HERB ID:
MEDICINAL CHEMISTRY
QED:
0.521
SAscore:
4.468
Fsp3:
0.9
MCE-18:
36.842
NPscore:
2.47
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
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:
-4.694
MDCK Permeability:
2.34e-05
Pgp-inhibitor:
0.01
Pgp-substrate:
0.0
F20%:
0.01
F30%:
0.01
HIA:
0.005
Distribution
PPB:
78.54%
BBB Penetration:
0.387
VD:
0.995
Fu:
39.76%
Metabolism
CYP1A2 inhibitor:
0.057
CYP1A2 substrate:
0.907
CYP2C19 inhibitor:
0.503
CYP2C19 substrate:
0.925
CYP2C9 inhibitor:
0.086
CYP2C9 substrate:
0.748
CYP2D6 inhibitor:
0.012
CYP2D6 substrate:
0.497
CYP3A4 inhibitor:
0.098
CYP3A4 substrate:
0.425
Excretion
CL:
9.646
T1/2:
0.725
Toxicity
hERG Blockers:
0.005
H-HT:
0.246
DILI:
0.151
AMES Toxicity:
0.018
Rat Oral Acute Toxicity:
0.443
FDAMDD:
0.612
Skin Sensitization:
0.148
Carcinogencity:
0.413
Eye Corrosion:
0.917
Eye Irritation:
0.947
Respiratory Toxicity:
0.97
Environmental Toxicity
Bioconcentration Factors:
0.357
IGC50:
2.28
LC50FM:
3.108
LC50DM:
3.657
Tox21 Pathway
NR-AR:
0.02
NR-AR-LBD:
0.007
NR-AhR:
0.011
NR-Aromatase:
0.008
NR-ER:
0.146
NR-ER-LBD:
0.01
NR-PPAR-gamma:
0.004
SR-ARE:
0.025
SR-ATAD5:
0.009
SR-HSE:
0.027
SR-MMP:
0.084
SR-p53:
0.005
Toxicophore Rules
Acute Toxicity Rule:
1 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
0 alert(s)
Skin Sensitization Rule:
1 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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