Canonical Smiles : C(C1C(C(C(C(O1)O)O)O)O)O
Inchi Key : WQZGKKKJIJFFOK-VFUOTHLCSA-N
IUPAC : (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Pubchem ID : 64690
Smiles : OCC1OC(O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.06
Volume : 156.517
Density : 1.15
nHA : 6
nHD : 5
nRot : 1
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 5
TPSA : 110.38
logS : -0.017
logP: -2.499
logD7.4 : -2.139
ABSORPTION
Caco-2 Permeability : -5.318
MDCK Permeability : 0.00119053
Pgp-inhibitor : 0.001
Pgp-substrate : 0.098
HIA : 0.899
F20% : 0.054
F30% : 0.944
DISTRIBUTION
PPB : 0.124971
VD : 0.395
BBB Penetration : 0.48
Fu : 0.800576
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.046
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.15
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.16
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.29
SAscore : 3.595
Fsp : 1
MCE-18 : 22.667
NPscore : 2.627
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 : 0.046
DILI : 0.09
AMES Toxicity : 0.203
Rat Oral Acute Toxicity : 0.139
FDAMDD : 0.002
Skin Sensitization : 0.04
Carcinogencity : 0.013
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.03
Bioconcentration Factor : 0.242
IGC50 : 1.128
LC50FM : 0.821
LC50DM : 2.23
NR-AR : 0.496
NR-AR-LBD: 0.012
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.305
NR-ER-LBD : 0.083
NR-PPAR-gamma : 0.003
SR-ARE : 0.027
SR-ATAD5 : 0.041
SR-HSE : 0.006
SR-MMP : 0.006
SR-p53 : 0.004
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 : 1.474
t1/2 : 0.722
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