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Details of : Nicotinic acid
Canonical Smiles : C1=CC(=CN=C1)C(=O)O
Inchi Key : PVNIIMVLHYAWGP-UHFFFAOYSA-N
IUPAC : pyridine-3-carboxylic acid
Pubchem ID : 938
Smiles : O=C(O)c1cccnc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 123.03
Volume : 121.807
Density : 1.01
nHA : 3
nHD : 1
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 50.19
logS : -0.774
logP: 0.405
logD7.4 : -0.168
ABSORPTION
Caco-2 Permeability : -5.316
MDCK Permeability : 0.00001346
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.012
F20% : 0.002
F30% : 0.007
DISTRIBUTION
PPB : 0.160694
VD : 0.484
BBB Penetration : 0.241
Fu : 0.83949
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.371
CYP 2C19 inhibitor : 0.037
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.14
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.119
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.105
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MEDICINAL CHEMISTRY
QED : 0.6
SAscore : 1.585
Fsp : 0
MCE-18 : 5
NPscore : -0.711
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 : 0.048
H-HT : 0.312
DILI : 0.967
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.419
FDAMDD : 0.009
Skin Sensitization : 0.76
Carcinogencity : 0.077
Eye Corrosion : 0.047
Eye Irritation : 0.994
Respiratory Toxicity : 0.209
Bioconcentration Factor : 0.187
IGC50 : 2.248
LC50FM : 2.63
LC50DM : 2.377
NR-AR : 0.01
NR-AR-LBD: 0.002
NR-AhR : 0.008
NR-Aromatase : 0.004
NR-ER : 0.061
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.019
SR-ATAD5 : 0.017
SR-HSE : 0.011
SR-MMP : 0.009
SR-p53 : 0.005
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 : 3.502
t1/2 : 0.829
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