Canonical Smiles : CC(CCC1C(=C)CCC2C1(CCCC2(C)C)C)CCO
Inchi Key : MRGUZWPTZWRQKP-CNXCKVANSA-N
IUPAC : (3R)-5-[(8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol
Pubchem ID : 91747390
Smiles : CC(CCC1C(=C)CCC2C1(CCCC2(C)C)C)CCO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.28
Volume : 343.517
Density : 0.851
nHA : 1
nHD : 1
nRot : 5
nRing : 2
Max Ring : 10
nHet: 1
fChar : 0
nRig : 12
Flexibility : 0.417
Stereo Centers : 4
TPSA : 20.23
logS : -6.247
logP: 5.66
logD7.4 : 4.765
ABSORPTION
Caco-2 Permeability : -4.635
MDCK Permeability : 0.0000115209
Pgp-inhibitor : 0.372
Pgp-substrate : 0
HIA : 0.002
F20% : 0.591
F30% : 0.047
DISTRIBUTION
PPB : 0.943696
VD : 1.112
BBB Penetration : 0.788
Fu : 0.0446831
METABOLISM
CYP 1A2 inhibitor : 0.162
CYP 1A2 substrate : 0.545
CYP 2C19 inhibitor : 0.189
CYP 2C19 substrate : 0.827
CYP 2C9 inhibitor : 0.309
CYP 2C9 substrate : 0.82
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.796
CYP 3A4 inhibitor : 0.144
CYP 3A4 substrate : 0.204
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MEDICINAL CHEMISTRY
QED : 0.655
SAscore : 3.996
Fsp : 0.9
MCE-18 : 39.579
NPscore : 3.102
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 : 0.006
H-HT : 0.099
DILI : 0.023
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.625
Skin Sensitization : 0.217
Carcinogencity : 0.021
Eye Corrosion : 0.061
Eye Irritation : 0.646
Respiratory Toxicity : 0.733
Bioconcentration Factor : 3.024
IGC50 : 5.066
LC50FM : 6.215
LC50DM : 6.022
NR-AR : 0.012
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.03
NR-ER : 0.165
NR-ER-LBD : 0.321
NR-PPAR-gamma : 0.006
SR-ARE : 0.056
SR-ATAD5 : 0.002
SR-HSE : 0.103
SR-MMP : 0.377
SR-p53 : 0.005
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 : 8.233
t1/2 : 0.056
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