Canonical Smiles : CC1=NC=C(C(=C1O)CO)CO
Inchi Key : LXNHXLLTXMVWPM-UHFFFAOYSA-N
IUPAC : 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Pubchem ID : 1054
Smiles : Cc1ncc(CO)c(CO)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 169.07
Volume : 167.826
Density : 1.007
nHA : 4
nHD : 3
nRot : 2
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 73.58
logS : -0.579
logP: -0.426
logD7.4 : -0.307
ABSORPTION
Caco-2 Permeability : -4.769
MDCK Permeability : 0.00000678634
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.015
F20% : 0.173
F30% : 0.076
DISTRIBUTION
PPB : 0.101765
VD : 1.128
BBB Penetration : 0.069
Fu : 0.735413
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.15
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.191
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.156
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.395
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.171
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MEDICINAL CHEMISTRY
QED : 0.586
SAscore : 2.549
Fsp : 0.375
MCE-18 : 7
NPscore : 0.636
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 : 0.022
H-HT : 0.057
DILI : 0.183
AMES Toxicity : 0.123
Rat Oral Acute Toxicity : 0.023
FDAMDD : 0.01
Skin Sensitization : 0.701
Carcinogencity : 0.117
Eye Corrosion : 0.003
Eye Irritation : 0.079
Respiratory Toxicity : 0.048
Bioconcentration Factor : -0.087
IGC50 : 0.867
LC50FM : 2.155
LC50DM : 2.24
NR-AR : 0.011
NR-AR-LBD: 0.006
NR-AhR : 0.162
NR-Aromatase : 0.388
NR-ER : 0.12
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.023
SR-ARE : 0.134
SR-ATAD5 : 0.01
SR-HSE : 0.015
SR-MMP : 0.02
SR-p53 : 0.036
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 : 6.201
t1/2 : 0.935
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