Canonical Smiles : C1C(CC2C3C(C1N2)O3)OC(=O)C(CO)C4=CC=CC=C4
Inchi Key : MOYZEMOPQDTDHA-ZOONQSOGSA-N
IUPAC : [(1R,2R,4S,5S)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
Pubchem ID : 12247549
Smiles : C1C(CC2C3C(C1N2)O3)OC(=O)C(CO)C4=CC=CC=C4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 289.13
Volume : 286.678
Density : 1.009
nHA : 5
nHD : 2
nRot : 5
nRing : 4
Max Ring : 8
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 5
TPSA : 71.09
logS : -1.958
logP: 1.137
logD7.4 : 0.994
ABSORPTION
Caco-2 Permeability : -5.06
MDCK Permeability : 0.000036627
Pgp-inhibitor : 0
Pgp-substrate : 0.062
HIA : 0.288
F20% : 0.014
F30% : 0.195
DISTRIBUTION
PPB : 0.141266
VD : 2.089
BBB Penetration : 0.198
Fu : 0.841979
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.077
CYP 2C19 inhibitor : 0.046
CYP 2C19 substrate : 0.549
CYP 2C9 inhibitor : 0.02
CYP 2C9 substrate : 0.122
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.422
CYP 3A4 inhibitor : 0.178
CYP 3A4 substrate : 0.413
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MEDICINAL CHEMISTRY
QED : 0.626
SAscore : 4.843
Fsp : 0.562
MCE-18 : 71.2
NPscore : 1.346
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 : 0.282
H-HT : 0.628
DILI : 0.067
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.668
FDAMDD : 0.862
Skin Sensitization : 0.052
Carcinogencity : 0.066
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.691
Bioconcentration Factor : 0.65
IGC50 : 2.817
LC50FM : 3.807
LC50DM : 4.306
NR-AR : 0.481
NR-AR-LBD: 0.006
NR-AhR : 0.013
NR-Aromatase : 0.009
NR-ER : 0.134
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.006
SR-ARE : 0.039
SR-ATAD5 : 0.044
SR-HSE : 0.011
SR-MMP : 0.013
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.469
t1/2 : 0.088
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