Canonical Smiles : C1C(C(C(C(O1)O)O)O)O
Inchi Key : Srbfzhdqgsbbor-Hwqscipksa-N
IUPAC : (3R,4S,5S)-Oxane-2,3,4,5-Tetrol
Pubchem ID : 439195
Smiles : OC1COC(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.05
Volume : 130.431
Density : 1.15
nHA : 5
nHD : 4
nRot : 0
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 4
TPSA : 90.15
logS : -0.037
logP: -2.254
logD7.4 : -1.859
ABSORPTION
Caco-2 Permeability : -5.226
MDCK Permeability : 0.00110436
Pgp-inhibitor : 0.001
Pgp-substrate : 0.083
HIA : 0.843
F20% : 0.018
F30% : 0.854
DISTRIBUTION
PPB : 0.106114
VD : 0.639
BBB Penetration : 0.571
Fu : 0.83295
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.06
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.149
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.285
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.005
CYP 3A4 substrate : 0.015
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MEDICINAL CHEMISTRY
QED : 0.304
SAscore : 3.803
Fsp : 1
MCE-18 : 21
NPscore : 2.512
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 : 0.039
H-HT : 0.034
DILI : 0.041
AMES Toxicity : 0.338
Rat Oral Acute Toxicity : 0.221
FDAMDD : 0.005
Skin Sensitization : 0.054
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.074
Respiratory Toxicity : 0.042
Bioconcentration Factor : 0.321
IGC50 : 1.283
LC50FM : 0.868
LC50DM : 2.843
NR-AR : 0.418
NR-AR-LBD: 0.014
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.266
NR-ER-LBD : 0.039
NR-PPAR-gamma : 0.003
SR-ARE : 0.025
SR-ATAD5 : 0.021
SR-HSE : 0.006
SR-MMP : 0.006
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 2
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 : 1.483
t1/2 : 0.661
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