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Details of : Nicotinamide
Canonical Smiles : C1=CC(=CN=C1)C(=O)N
Inchi Key : DFPAKSUCGFBDDF-UHFFFAOYSA-N
IUPAC : pyridine-3-carboxamide
Pubchem ID : 936
Smiles : NC(=O)c1cccnc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 122.05
Volume : 124.014
Density : 0.984
nHA : 3
nHD : 2
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 55.98
logS : 0.451
logP: -0.246
logD7.4 : -0.435
ABSORPTION
Caco-2 Permeability : -4.31
MDCK Permeability : 0.0000221625
Pgp-inhibitor : 0
Pgp-substrate : 0.15
HIA : 0.009
F20% : 0.002
F30% : 0.012
DISTRIBUTION
PPB : 0.220228
VD : 1.175
BBB Penetration : 0.876
Fu : 0.823326
METABOLISM
CYP 1A2 inhibitor : 0.31
CYP 1A2 substrate : 0.756
CYP 2C19 inhibitor : 0.057
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.015
CYP 2C9 substrate : 0.208
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.31
CYP 3A4 inhibitor : 0.024
CYP 3A4 substrate : 0.215
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MEDICINAL CHEMISTRY
QED : 0.577
SAscore : 1.691
Fsp : 0
MCE-18 : 5
NPscore : -1.299
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 : 0.069
H-HT : 0.059
DILI : 0.95
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.3
FDAMDD : 0.022
Skin Sensitization : 0.543
Carcinogencity : 0.306
Eye Corrosion : 0.006
Eye Irritation : 0.961
Respiratory Toxicity : 0.072
Bioconcentration Factor : 0.269
IGC50 : 1.724
LC50FM : 2.661
LC50DM : 2.267
NR-AR : 0.008
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.004
NR-ER : 0.057
NR-ER-LBD : 0.004
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.011
SR-HSE : 0.008
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 : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.91
t1/2 : 0.308
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