Canonical Smiles : CC12CCCC(=C)C1C(C(CC2)C(C)(C)O)O
Inchi Key : FIUXTXZNWKOFPH-GUIRCDHDSA-N
IUPAC : (1R,2R,4aR,8aS)-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
Pubchem ID : 12978160
Smiles : C=C1CCCC2(C)CCC(C(C)(C)O)C(O)C12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 238.19
Volume : 265.827
Density : 0.896
nHA : 2
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 2
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 4
TPSA : 40.46
logS : -2.299
logP: 2.604
logD7.4 : 2.773
ABSORPTION
Caco-2 Permeability : -4.481
MDCK Permeability : 0.0000168862
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.038
F30% : 0.004
DISTRIBUTION
PPB : 0.626448
VD : 0.83
BBB Penetration : 0.994
Fu : 0.379797
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.503
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.856
CYP 2C9 inhibitor : 0.045
CYP 2C9 substrate : 0.419
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.418
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.223
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MEDICINAL CHEMISTRY
QED : 0.69
SAscore : 4.286
Fsp : 0.867
MCE-18 : 42.286
NPscore : 3.102
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.107
DILI : 0.069
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.2
FDAMDD : 0.102
Skin Sensitization : 0.043
Carcinogencity : 0.061
Eye Corrosion : 0.003
Eye Irritation : 0.04
Respiratory Toxicity : 0.252
Bioconcentration Factor : 1.32
IGC50 : 3.546
LC50FM : 3.515
LC50DM : 4.414
NR-AR : 0.003
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.022
NR-ER : 0.12
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.002
SR-ARE : 0.029
SR-ATAD5 : 0.003
SR-HSE : 0.066
SR-MMP : 0.333
SR-p53 : 0.004
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 : 6.898
t1/2 : 0.129
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