Canonical Smiles : C1C=CNC=C1
Inchi Key : YNGDWRXWKFWCJY-UHFFFAOYSA-N
IUPAC : 1,4-dihydropyridine
Pubchem ID : 104822
Smiles : C1=CN=CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 81.06
Volume : 92.204
Density : 0.879
nHA : 1
nHD : 0
nRot : 0
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 0
TPSA : 12.36
logS : -0.534
logP: 0.889
logD7.4 : 0.686
ABSORPTION
Caco-2 Permeability : -4.564
MDCK Permeability : 0.0000305718
Pgp-inhibitor : 0
Pgp-substrate : 0.205
HIA : 0.006
F20% : 0.427
F30% : 0.995
DISTRIBUTION
PPB : 0.126239
VD : 1.752
BBB Penetration : 0.899
Fu : 0.871943
METABOLISM
CYP 1A2 inhibitor : 0.502
CYP 1A2 substrate : 0.426
CYP 2C19 inhibitor : 0.07
CYP 2C19 substrate : 0.856
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.638
CYP 2D6 inhibitor : 0.131
CYP 2D6 substrate : 0.896
CYP 3A4 inhibitor : 0.027
CYP 3A4 substrate : 0.318
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MEDICINAL CHEMISTRY
QED : 0.417
SAscore : 3.888
Fsp : 0.4
MCE-18 : 4.714
NPscore : 1.109
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.926
DILI : 0.025
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.738
FDAMDD : 0.131
Skin Sensitization : 0.951
Carcinogencity : 0.933
Eye Corrosion : 0.983
Eye Irritation : 0.993
Respiratory Toxicity : 0.958
Bioconcentration Factor : 0.722
IGC50 : 1.998
LC50FM : 2.548
LC50DM : 3.385
NR-AR : 0.022
NR-AR-LBD: 0.058
NR-AhR : 0.11
NR-Aromatase : 0.014
NR-ER : 0.151
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.005
SR-ARE : 0.087
SR-ATAD5 : 0.028
SR-HSE : 0.55
SR-MMP : 0.022
SR-p53 : 0.673
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.206
t1/2 : 0.778
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