Canonical Smiles : CC1(CCCC2(C3C1C(C2(CC3)C)O)C)C
Inchi Key : MNNFKQAYXGEKFA-MJBFILCRSA-N
IUPAC : (8S)-2,6,6,9-tetramethyltricyclo[5.4.0.02,9]undecan-8-ol
Pubchem ID : 6432447
Smiles : CC1(CCCC2(C3C1C(C2(CC3)C)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 222.2
Volume : 251.117
Density : 0.885
nHA : 1
nHD : 1
nRot : 0
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 13
Flexibility : 0
Stereo Centers : 5
TPSA : 20.23
logS : -4.752
logP: 4.386
logD7.4 : 4.359
ABSORPTION
Caco-2 Permeability : -4.645
MDCK Permeability : 0.0000151589
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.006
F20% : 0.102
F30% : 0.422
DISTRIBUTION
PPB : 0.959695
VD : 1.053
BBB Penetration : 0.511
Fu : 0.0608419
METABOLISM
CYP 1A2 inhibitor : 0.103
CYP 1A2 substrate : 0.729
CYP 2C19 inhibitor : 0.085
CYP 2C19 substrate : 0.938
CYP 2C9 inhibitor : 0.157
CYP 2C9 substrate : 0.657
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.727
CYP 3A4 inhibitor : 0.079
CYP 3A4 substrate : 0.299
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MEDICINAL CHEMISTRY
QED : 0.664
SAscore : 5.133
Fsp : 1
MCE-18 : 57.4
NPscore : 2.823
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.04
H-HT : 0.124
DILI : 0.046
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.171
FDAMDD : 0.072
Skin Sensitization : 0.678
Carcinogencity : 0.034
Eye Corrosion : 0.005
Eye Irritation : 0.033
Respiratory Toxicity : 0.905
Bioconcentration Factor : 2.422
IGC50 : 4.111
LC50FM : 4.047
LC50DM : 5.621
NR-AR : 0.006
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.07
NR-ER : 0.292
NR-ER-LBD : 0.357
NR-PPAR-gamma : 0.005
SR-ARE : 0.048
SR-ATAD5 : 0.003
SR-HSE : 0.054
SR-MMP : 0.636
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 : 13.365
t1/2 : 0.087
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