Canonical Smiles : CC(=O)OC1CC2CCC(C1)N2C
Inchi Key : MDIDMOWWLBGYPG-ULKQDVFKSA-N
IUPAC : [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
Pubchem ID : 10559369
Smiles : CC(=O)OC1CC2CCC(C1)N2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 183.13
Volume : 190.344
Density : 0.962
nHA : 3
nHD : 0
nRot : 2
nRing : 2
Max Ring : 7
nHet: 3
fChar : 0
nRig : 10
Flexibility : 0.2
Stereo Centers : 2
TPSA : 29.54
logS : -1.054
logP: 0.798
logD7.4 : 0.393
ABSORPTION
Caco-2 Permeability : -4.613
MDCK Permeability : 0.000236849
Pgp-inhibitor : 0
Pgp-substrate : 0.289
HIA : 0.008
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.16563
VD : 1.758
BBB Penetration : 0.349
Fu : 0.830902
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.746
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.097
CYP 2D6 inhibitor : 0.812
CYP 2D6 substrate : 0.767
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.557
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MEDICINAL CHEMISTRY
QED : 0.572
SAscore : 3.77
Fsp : 0.9
MCE-18 : 30.105
NPscore : 1.345
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 : 0.122
H-HT : 0.42
DILI : 0.076
AMES Toxicity : 0.032
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.731
Skin Sensitization : 0.796
Carcinogencity : 0.421
Eye Corrosion : 0.014
Eye Irritation : 0.037
Respiratory Toxicity : 0.948
Bioconcentration Factor : 0.73
IGC50 : 2.146
LC50FM : 2.82
LC50DM : 3.971
NR-AR : 0.01
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.001
NR-ER : 0.522
NR-ER-LBD : 0.561
NR-PPAR-gamma : 0.006
SR-ARE : 0.053
SR-ATAD5 : 0.003
SR-HSE : 0.005
SR-MMP : 0.002
SR-p53 : 0.006
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 : 7.217
t1/2 : 0.493
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