Canonical Smiles : C=CC1=CN=CC2=C1CCOC2=O
Inchi Key : DFNZYFAJQPLJFI-UHFFFAOYSA-N
IUPAC : 5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Pubchem ID : 354616
Smiles : C=Cc1cncc2c1CCOC2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 175.06
Volume : 179.798
Density : 0.974
nHA : 3
nHD : 0
nRot : 1
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 13
Flexibility : 0.077
Stereo Centers : 0
TPSA : 39.19
logS : -2.178
logP: 1.496
logD7.4 : 1.083
ABSORPTION
Caco-2 Permeability : -4.661
MDCK Permeability : 0.0000344756
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.084
F30% : 0.441
DISTRIBUTION
PPB : 0.702742
VD : 1.786
BBB Penetration : 0.904
Fu : 0.358112
METABOLISM
CYP 1A2 inhibitor : 0.9
CYP 1A2 substrate : 0.463
CYP 2C19 inhibitor : 0.332
CYP 2C19 substrate : 0.507
CYP 2C9 inhibitor : 0.118
CYP 2C9 substrate : 0.695
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.801
CYP 3A4 inhibitor : 0.565
CYP 3A4 substrate : 0.285
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MEDICINAL CHEMISTRY
QED : 0.606
SAscore : 2.993
Fsp : 0.2
MCE-18 : 23.333
NPscore : 1.208
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.046
H-HT : 0.141
DILI : 0.408
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.338
FDAMDD : 0.303
Skin Sensitization : 0.853
Carcinogencity : 0.537
Eye Corrosion : 0.025
Eye Irritation : 0.638
Respiratory Toxicity : 0.179
Bioconcentration Factor : 0.61
IGC50 : 2.943
LC50FM : 3.474
LC50DM : 3.58
NR-AR : 0.054
NR-AR-LBD: 0.021
NR-AhR : 0.682
NR-Aromatase : 0.333
NR-ER : 0.173
NR-ER-LBD : 0.402
NR-PPAR-gamma : 0.655
SR-ARE : 0.037
SR-ATAD5 : 0.751
SR-HSE : 0.315
SR-MMP : 0.03
SR-p53 : 0.588
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.687
t1/2 : 0.718
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