Canonical Smiles : CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3
Inchi Key : RKUNBYITZUJHSG-VFSICIBPSA-N
IUPAC : [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Pubchem ID : 154417
Smiles : CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 289.17
Volume : 303.74
Density : 0.952
nHA : 4
nHD : 1
nRot : 5
nRing : 3
Max Ring : 7
nHet: 4
fChar : 0
nRig : 16
Flexibility : 0.312
Stereo Centers : 3
TPSA : 49.77
logS : -2.033
logP: 1.877
logD7.4 : 1.315
ABSORPTION
Caco-2 Permeability : -4.885
MDCK Permeability : 0.0000502516
Pgp-inhibitor : 0.001
Pgp-substrate : 0.061
HIA : 0.036
F20% : 0.004
F30% : 0.007
DISTRIBUTION
PPB : 0.296838
VD : 2.461
BBB Penetration : 0.263
Fu : 0.762451
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.084
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.873
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.137
CYP 2D6 inhibitor : 0.834
CYP 2D6 substrate : 0.766
CYP 3A4 inhibitor : 0.046
CYP 3A4 substrate : 0.775
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MEDICINAL CHEMISTRY
QED : 0.861
SAscore : 3.937
Fsp : 0.588
MCE-18 : 56.296
NPscore : 0.794
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 : 0.61
H-HT : 0.467
DILI : 0.029
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.917
Skin Sensitization : 0.331
Carcinogencity : 0.086
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.74
Bioconcentration Factor : 0.761
IGC50 : 3.126
LC50FM : 3.092
LC50DM : 4.645
NR-AR : 0.024
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.002
NR-ER : 0.495
NR-ER-LBD : 0.662
NR-PPAR-gamma : 0.005
SR-ARE : 0.064
SR-ATAD5 : 0.003
SR-HSE : 0.006
SR-MMP : 0.01
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 : 10.3
t1/2 : 0.215
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