Canonical Smiles : C(C1C(C(C(C(O1)O)N)O)O)O
Inchi Key : MSWZFWKMSRAUBD-IVMDWMLBSA-N
IUPAC : (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
Pubchem ID : 439213
Smiles : C(C1C(C(C(C(O1)O)N)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 179.08
Volume : 158.724
Density : 1.128
nHA : 6
nHD : 6
nRot : 1
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 5
TPSA : 116.17
logS : -0.005
logP: -2.539
logD7.4 : -2.208
ABSORPTION
Caco-2 Permeability : -5.274
MDCK Permeability : 0.00200765
Pgp-inhibitor : 0.001
Pgp-substrate : 0.201
HIA : 0.885
F20% : 0.074
F30% : 0.766
DISTRIBUTION
PPB : 0.106547
VD : 0.482
BBB Penetration : 0.373
Fu : 0.890115
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.035
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.431
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.095
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.188
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.033
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MEDICINAL CHEMISTRY
QED : 0.288
SAscore : 3.844
Fsp : 1
MCE-18 : 22.667
NPscore : 2.138
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 : 0.042
H-HT : 0.179
DILI : 0.04
AMES Toxicity : 0.342
Rat Oral Acute Toxicity : 0.258
FDAMDD : 0.005
Skin Sensitization : 0.083
Carcinogencity : 0.016
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.108
Bioconcentration Factor : 0.246
IGC50 : 1.358
LC50FM : 1.482
LC50DM : 2.389
NR-AR : 0.199
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.003
NR-ER : 0.382
NR-ER-LBD : 0.04
NR-PPAR-gamma : 0.003
SR-ARE : 0.022
SR-ATAD5 : 0.017
SR-HSE : 0.005
SR-MMP : 0.006
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.73
t1/2 : 0.706
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