Canonical Smiles : COC(=O)C(CO)OC(C(C(=O)OC)O)OC(C#N)C1=CC=CC=C1
Inchi Key : BQIOAYLGMWMRRP-MPXNVAGNSA-N
IUPAC : methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxypropanoate
Pubchem ID : 131751786
Smiles : COC(=O)C(CO)OC(OC(C#N)c1ccccc1)C(=O)C(O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 353.11
Volume : 339.599
Density : 1.04
nHA : 9
nHD : 2
nRot : 11
nRing : 1
Max Ring : 6
nHet: 9
fChar : 0
nRig : 9
Flexibility : 1.222
Stereo Centers : 4
TPSA : 135.31
logS : -1.695
logP: 0.096
logD7.4 : 0.164
ABSORPTION
Caco-2 Permeability : -5.221
MDCK Permeability : 0.000122707
Pgp-inhibitor : 0.003
Pgp-substrate : 0.03
HIA : 0.04
F20% : 0.008
F30% : 0.115
DISTRIBUTION
PPB : 0.111239
VD : 0.851
BBB Penetration : 0.201
Fu : 0.792985
METABOLISM
CYP 1A2 inhibitor : 0.022
CYP 1A2 substrate : 0.844
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.119
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.063
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.103
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.211
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MEDICINAL CHEMISTRY
QED : 0.428
SAscore : 4.321
Fsp : 0.438
MCE-18 : 20
NPscore : 0.484
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.036
H-HT : 0.642
DILI : 0.987
AMES Toxicity : 0.814
Rat Oral Acute Toxicity : 0.749
FDAMDD : 0.02
Skin Sensitization : 0.801
Carcinogencity : 0.05
Eye Corrosion : 0.054
Eye Irritation : 0.13
Respiratory Toxicity : 0.966
Bioconcentration Factor : 0.169
IGC50 : 2.167
LC50FM : 5.985
LC50DM : 5.732
NR-AR : 0.018
NR-AR-LBD: 0.754
NR-AhR : 0.007
NR-Aromatase : 0.338
NR-ER : 0.071
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.323
SR-ARE : 0.038
SR-ATAD5 : 0.175
SR-HSE : 0.011
SR-MMP : 0.34
SR-p53 : 0.723
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 3
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 5
EXCRETION
CL : 3.018
t1/2 : 0.812
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