Canonical Smiles : CC1CCC(C2C13C2C(CC3)(C)O)C(C)C
Inchi Key : KONGRWVLXLWGDV-DEPYFDJDSA-N
IUPAC : (1S,4S,5S,6S,7R,10S)-4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]decan-4-ol
Pubchem ID : 12304217
Smiles : CC1CCC(C2C13C2C(CC3)(C)O)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 251.117
Density : 0.885
nHA : 1
nHD : 1
nRot : 1
nRing : 3
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 6
TPSA : 20.23
logS : -4.553
logP: 3.877
logD7.4 : 3.663
ABSORPTION
Caco-2 Permeability : -4.545
MDCK Permeability : 0.0000368106
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.006
F20% : 0.078
F30% : 0.847
DISTRIBUTION
PPB : 0.857174
VD : 1.127
BBB Penetration : 0.956
Fu : 0.119525
METABOLISM
CYP 1A2 inhibitor : 0.087
CYP 1A2 substrate : 0.44
CYP 2C19 inhibitor : 0.096
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.229
CYP 2C9 substrate : 0.263
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.292
CYP 3A4 inhibitor : 0.309
CYP 3A4 substrate : 0.483
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MEDICINAL CHEMISTRY
QED : 0.72
SAscore : 5.027
Fsp : 1
MCE-18 : 73.333
NPscore : 3.224
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.175
DILI : 0.038
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.586
FDAMDD : 0.058
Skin Sensitization : 0.039
Carcinogencity : 0.036
Eye Corrosion : 0.004
Eye Irritation : 0.06
Respiratory Toxicity : 0.545
Bioconcentration Factor : 2.7
IGC50 : 4.129
LC50FM : 3.983
LC50DM : 4.731
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.002
NR-Aromatase : 0.006
NR-ER : 0.172
NR-ER-LBD : 0.78
NR-PPAR-gamma : 0.001
SR-ARE : 0.021
SR-ATAD5 : 0.003
SR-HSE : 0.016
SR-MMP : 0.606
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 19.057
t1/2 : 0.1
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