Canonical Smiles : CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
Inchi Key : GVGYEFKIHJTNQZ-RFQIPJPRSA-N
IUPAC : (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Pubchem ID : 448223
Smiles : CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 289.13
Volume : 292.598
Density : 0.988
nHA : 5
nHD : 1
nRot : 4
nRing : 3
Max Ring : 7
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 4
TPSA : 66.84
logS : -2.783
logP: 1.854
logD7.4 : 3.046
ABSORPTION
Caco-2 Permeability : -5.564
MDCK Permeability : 0.0000294568
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.195
F20% : 0.048
F30% : 0.02
DISTRIBUTION
PPB : 0.313599
VD : 1.081
BBB Penetration : 0.719
Fu : 0.523209
METABOLISM
CYP 1A2 inhibitor : 0.047
CYP 1A2 substrate : 0.076
CYP 2C19 inhibitor : 0.026
CYP 2C19 substrate : 0.577
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.703
CYP 2D6 inhibitor : 0.356
CYP 2D6 substrate : 0.396
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.303
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MEDICINAL CHEMISTRY
QED : 0.859
SAscore : 4.006
Fsp : 0.5
MCE-18 : 60.917
NPscore : 0.918
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 : 0.084
H-HT : 0.165
DILI : 0.047
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.246
FDAMDD : 0.644
Skin Sensitization : 0.117
Carcinogencity : 0.082
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.458
Bioconcentration Factor : 0.341
IGC50 : 2.977
LC50FM : 3.568
LC50DM : 3.965
NR-AR : 0.003
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.001
NR-ER : 0.259
NR-ER-LBD : 0.345
NR-PPAR-gamma : 0.004
SR-ARE : 0.038
SR-ATAD5 : 0.004
SR-HSE : 0.005
SR-MMP : 0.032
SR-p53 : 0.011
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 : 12.054
t1/2 : 0.823
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