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Details of : 2,3,4,6-TETRAMETHYL-D-Glucose
Canonical Smiles : COCC1C(C(C(C(O1)O)OC)OC)OC
Inchi Key : AQWPITGEZPPXTJ-UHFFFAOYSA-N
IUPAC : 3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-ol
Pubchem ID : 348011
Smiles : COCC1OC(O)C(OC)C(OC)C1OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 236.13
Volume : 225.701
Density : 1.046
nHA : 6
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 6
Flexibility : 0.833
Stereo Centers : 5
TPSA : 66.38
logS : 0.525
logP: -0.586
logD7.4 : -0.434
ABSORPTION
Caco-2 Permeability : -4.916
MDCK Permeability : 0.0000795174
Pgp-inhibitor : 0.013
Pgp-substrate : 0.509
HIA : 0.365
F20% : 0.042
F30% : 0.314
DISTRIBUTION
PPB : 0.112414
VD : 0.711
BBB Penetration : 0.309
Fu : 0.792357
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.807
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.671
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.01
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.196
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.28
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MEDICINAL CHEMISTRY
QED : 0.687
SAscore : 3.951
Fsp : 1
MCE-18 : 20
NPscore : 1.532
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.057
H-HT : 0.158
DILI : 0.042
AMES Toxicity : 0.352
Rat Oral Acute Toxicity : 0.107
FDAMDD : 0.018
Skin Sensitization : 0.185
Carcinogencity : 0.042
Eye Corrosion : 0.003
Eye Irritation : 0.03
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.699
IGC50 : 1.558
LC50FM : 2.227
LC50DM : 4.539
NR-AR : 0.158
NR-AR-LBD: 0.203
NR-AhR : 0.001
NR-Aromatase : 0.049
NR-ER : 0.074
NR-ER-LBD : 0.375
NR-PPAR-gamma : 0.002
SR-ARE : 0.037
SR-ATAD5 : 0.543
SR-HSE : 0.007
SR-MMP : 0.014
SR-p53 : 0.11
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 : 2
EXCRETION
CL : 2.576
t1/2 : 0.264
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