Canonical Smiles : CN1C2CCC1CC(C2)O
Inchi Key : CYHOMWAPJJPNMW-UHFFFAOYSA-N
IUPAC : 8-methyl-8-azabicyclo[3.2.1]octan-3-ol
Pubchem ID : 8424
Smiles : CN1C2CCC1CC(O)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 141.12
Volume : 149.598
Density : 0.943
nHA : 2
nHD : 1
nRot : 0
nRing : 2
Max Ring : 7
nHet: 2
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 2
TPSA : 23.47
logS : -0.76
logP: 0.314
logD7.4 : -0.02
ABSORPTION
Caco-2 Permeability : -4.946
MDCK Permeability : 0.000222051
Pgp-inhibitor : 0
Pgp-substrate : 0.657
HIA : 0.12
F20% : 0.002
F30% : 0.009
DISTRIBUTION
PPB : 0.168368
VD : 2.975
BBB Penetration : 0.402
Fu : 0.862093
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.1
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.923
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.13
CYP 2D6 inhibitor : 0.366
CYP 2D6 substrate : 0.861
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0.528
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MEDICINAL CHEMISTRY
QED : 0.534
SAscore : 3.824
Fsp : 1
MCE-18 : 28.75
NPscore : 1.013
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.075
H-HT : 0.564
DILI : 0.026
AMES Toxicity : 0.054
Rat Oral Acute Toxicity : 0.059
FDAMDD : 0.768
Skin Sensitization : 0.875
Carcinogencity : 0.434
Eye Corrosion : 0.04
Eye Irritation : 0.055
Respiratory Toxicity : 0.96
Bioconcentration Factor : 0.387
IGC50 : 1.962
LC50FM : 2.261
LC50DM : 3.602
NR-AR : 0.002
NR-AR-LBD: 0.001
NR-AhR : 0.005
NR-Aromatase : 0.002
NR-ER : 0.5
NR-ER-LBD : 0.372
NR-PPAR-gamma : 0.005
SR-ARE : 0.055
SR-ATAD5 : 0.002
SR-HSE : 0.004
SR-MMP : 0.003
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
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 : 12.06
t1/2 : 0.568
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