Canonical Smiles : CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
Inchi Key : JJNVDCBKBUSUII-LHIUVBILSA-N
IUPAC : [(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate
Pubchem ID : 3083622
Smiles : CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 285.14
Volume : 292.548
Density : 0.975
nHA : 4
nHD : 0
nRot : 4
nRing : 4
Max Ring : 8
nHet: 4
fChar : 0
nRig : 19
Flexibility : 0.211
Stereo Centers : 4
TPSA : 42.07
logS : -3.266
logP: 2.527
logD7.4 : 2.321
ABSORPTION
Caco-2 Permeability : -4.932
MDCK Permeability : 0.0000150982
Pgp-inhibitor : 0.001
Pgp-substrate : 0.003
HIA : 0.057
F20% : 0.005
F30% : 0.039
DISTRIBUTION
PPB : 0.30182
VD : 3.827
BBB Penetration : 0.804
Fu : 0.544191
METABOLISM
CYP 1A2 inhibitor : 0.056
CYP 1A2 substrate : 0.189
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.613
CYP 2C9 inhibitor : 0.17
CYP 2C9 substrate : 0.062
CYP 2D6 inhibitor : 0.939
CYP 2D6 substrate : 0.733
CYP 3A4 inhibitor : 0.132
CYP 3A4 substrate : 0.708
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MEDICINAL CHEMISTRY
QED : 0.483
SAscore : 4.64
Fsp : 0.471
MCE-18 : 74.76
NPscore : 1.533
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.621
H-HT : 0.336
DILI : 0.469
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.824
FDAMDD : 0.911
Skin Sensitization : 0.075
Carcinogencity : 0.104
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.562
Bioconcentration Factor : 1.155
IGC50 : 2.964
LC50FM : 4.651
LC50DM : 5.307
NR-AR : 0.002
NR-AR-LBD: 0.005
NR-AhR : 0.007
NR-Aromatase : 0.002
NR-ER : 0.155
NR-ER-LBD : 0.54
NR-PPAR-gamma : 0.008
SR-ARE : 0.083
SR-ATAD5 : 0.005
SR-HSE : 0.678
SR-MMP : 0.014
SR-p53 : 0.809
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 15.298
t1/2 : 0.088
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