Canonical Smiles : C1C(C(C(C([NH2+]1)CO)O)O)O
Inchi Key : LXBIFEVIBLOUGU-UHFFFAOYSA-O
IUPAC : 2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol
Pubchem ID : 44237242
Smiles : C1C(C(C(C([NH2+]1)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 163.08
Volume : 149.934
Density : 1.088
nHA : 5
nHD : 5
nRot : 1
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 4
TPSA : 92.95
logS : -0.155
logP: -2.475
logD7.4 : -2.021
ABSORPTION
Caco-2 Permeability : -5.143
MDCK Permeability : 0.00182263
Pgp-inhibitor : 0
Pgp-substrate : 0.044
HIA : 0.829
F20% : 0.026
F30% : 0.731
DISTRIBUTION
PPB : 0.104708
VD : 0.578
BBB Penetration : 0.316
Fu : 0.866503
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.047
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.496
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.135
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.189
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.285
SAscore : 4.014
Fsp : 1
MCE-18 : 19.833
NPscore : 2.442
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 : 0.047
H-HT : 0.137
DILI : 0.036
AMES Toxicity : 0.044
Rat Oral Acute Toxicity : 0.129
FDAMDD : 0.042
Skin Sensitization : 0.09
Carcinogencity : 0.023
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.519
Bioconcentration Factor : 0.118
IGC50 : 1.157
LC50FM : 1.302
LC50DM : 3.295
NR-AR : 0.013
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.003
NR-ER : 0.322
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.013
SR-HSE : 0.004
SR-MMP : 0.004
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.434
t1/2 : 0.622
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