Canonical Smiles : CC1(CC2C1CCC3(CCCC2(C3)O)C)C
Inchi Key : FUQAYSQLAOJBBC-UHFFFAOYSA-N
IUPAC : 4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-ol
Pubchem ID : 61125
Smiles : CC12CCCC(O)(C1)C1CC(C)(C)C1CC2
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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 : 11
nHet: 1
fChar : 0
nRig : 14
Flexibility : 0
Stereo Centers : 4
TPSA : 20.23
logS : -4.801
logP: 4.474
logD7.4 : 3.975
ABSORPTION
Caco-2 Permeability : -4.7
MDCK Permeability : 0.000013934
Pgp-inhibitor : 0.046
Pgp-substrate : 0
HIA : 0.006
F20% : 0.006
F30% : 0.42
DISTRIBUTION
PPB : 0.917713
VD : 1.308
BBB Penetration : 0.847
Fu : 0.134638
METABOLISM
CYP 1A2 inhibitor : 0.054
CYP 1A2 substrate : 0.488
CYP 2C19 inhibitor : 0.148
CYP 2C19 substrate : 0.882
CYP 2C9 inhibitor : 0.155
CYP 2C9 substrate : 0.72
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.464
CYP 3A4 inhibitor : 0.588
CYP 3A4 substrate : 0.18
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MEDICINAL CHEMISTRY
QED : 0.662
SAscore : 5.086
Fsp : 1
MCE-18 : 56
NPscore : 2.916
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 : 0.027
H-HT : 0.373
DILI : 0.049
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.16
Skin Sensitization : 0.714
Carcinogencity : 0.058
Eye Corrosion : 0.029
Eye Irritation : 0.169
Respiratory Toxicity : 0.614
Bioconcentration Factor : 2.578
IGC50 : 3.813
LC50FM : 3.34
LC50DM : 5.428
NR-AR : 0.026
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.088
NR-ER : 0.134
NR-ER-LBD : 0.042
NR-PPAR-gamma : 0.006
SR-ARE : 0.044
SR-ATAD5 : 0.006
SR-HSE : 0.033
SR-MMP : 0.436
SR-p53 : 0.023
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 : 13.794
t1/2 : 0.089
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