Canonical Smiles : CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
Inchi Key : HYIMSNHJOBLJNT-UHFFFAOYSA-N
IUPAC : dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Pubchem ID : 4485
Smiles : CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 346.12
Volume : 339.119
Density : 1.021
nHA : 8
nHD : 0
nRot : 6
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 15
Flexibility : 0.4
Stereo Centers : 2
TPSA : 108.1
logS : -3.448
logP: 2.384
logD7.4 : 2.773
ABSORPTION
Caco-2 Permeability : -4.655
MDCK Permeability : 0.000163552
Pgp-inhibitor : 0.968
Pgp-substrate : 0.023
HIA : 0.004
F20% : 0.594
F30% : 0.673
DISTRIBUTION
PPB : 0.845194
VD : 0.867
BBB Penetration : 0.636
Fu : 0.194972
METABOLISM
CYP 1A2 inhibitor : 0.377
CYP 1A2 substrate : 0.707
CYP 2C19 inhibitor : 0.769
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.414
CYP 2C9 substrate : 0.064
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.373
CYP 3A4 inhibitor : 0.811
CYP 3A4 substrate : 0.875
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MEDICINAL CHEMISTRY
QED : 0.47
SAscore : 3.1
Fsp : 0.353
MCE-18 : 50.783
NPscore : -1.096
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.942
DILI : 0.937
AMES Toxicity : 0.134
Rat Oral Acute Toxicity : 0.13
FDAMDD : 0.843
Skin Sensitization : 0.917
Carcinogencity : 0.319
Eye Corrosion : 0.004
Eye Irritation : 0.02
Respiratory Toxicity : 0.897
Bioconcentration Factor : 0.51
IGC50 : 3.841
LC50FM : 4.396
LC50DM : 4.812
NR-AR : 0.003
NR-AR-LBD: 0.309
NR-AhR : 0.966
NR-Aromatase : 0.861
NR-ER : 0.049
NR-ER-LBD : 0.795
NR-PPAR-gamma : 0.484
SR-ARE : 0.649
SR-ATAD5 : 0.879
SR-HSE : 0.863
SR-MMP : 0.954
SR-p53 : 0.875
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.063
t1/2 : 0.437
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