Canonical Smiles : C(C(C(C1C(C(C(C(O1)(CO)O)O)O)O)O)O)O
Inchi Key : USEZWDIVUDJKCA-UHFFFAOYSA-N
IUPAC : 2-(hydroxymethyl)-6-(1,2,3-trihydroxypropyl)oxane-2,3,4,5-tetrol
Pubchem ID : 18618148
Smiles : OCC(O)C(O)C1OC(O)(CO)C(O)C(O)C1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.1
Volume : 234.776
Density : 1.15
nHA : 9
nHD : 8
nRot : 4
nRing : 1
Max Ring : 6
nHet: 9
fChar : 0
nRig : 6
Flexibility : 0.667
Stereo Centers : 7
TPSA : 171.07
logS : -0.004
logP: -2.98
logD7.4 : -2.394
ABSORPTION
Caco-2 Permeability : -5.775
MDCK Permeability : 0.00113017
Pgp-inhibitor : 0.003
Pgp-substrate : 0.613
HIA : 0.976
F20% : 0.88
F30% : 0.996
DISTRIBUTION
PPB : 0.132389
VD : 0.305
BBB Penetration : 0.476
Fu : 0.70243
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.022
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.075
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.095
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.003
|
|
MEDICINAL CHEMISTRY
QED : 0.249
SAscore : 4.496
Fsp : 1
MCE-18 : 30.667
NPscore : 2.105
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.109
H-HT : 0.054
DILI : 0.099
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.001
Skin Sensitization : 0.019
Carcinogencity : 0.004
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.013
Bioconcentration Factor : -0.026
IGC50 : 0.379
LC50FM : -0.711
LC50DM : 1.299
NR-AR : 0.179
NR-AR-LBD: 0.006
NR-AhR : 0.004
NR-Aromatase : 0.005
NR-ER : 0.294
NR-ER-LBD : 0.075
NR-PPAR-gamma : 0.003
SR-ARE : 0.028
SR-ATAD5 : 0.05
SR-HSE : 0.004
SR-MMP : 0.008
SR-p53 : 0.005
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 : 1.469
t1/2 : 0.683
|