Canonical Smiles : C1=CC(=CC=C1CO)OC2C(C(C(C(O2)CO)O)O)O
Inchi Key : PUQSUZTXKPLAPR-UJPOAAIJSA-N
IUPAC : (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Pubchem ID : 115067
Smiles : OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.11
Volume : 269.914
Density : 1.06
nHA : 7
nHD : 5
nRot : 4
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 12
Flexibility : 0.333
Stereo Centers : 5
TPSA : 119.61
logS : -1.272
logP: -1.512
logD7.4 : -0.079
ABSORPTION
Caco-2 Permeability : -5.386
MDCK Permeability : 0.000411957
Pgp-inhibitor : 0
Pgp-substrate : 0.018
HIA : 0.823
F20% : 0.029
F30% : 0.961
DISTRIBUTION
PPB : 0.206887
VD : 0.414
BBB Penetration : 0.538
Fu : 0.616369
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.038
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.242
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.081
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.316
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.038
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MEDICINAL CHEMISTRY
QED : 0.45
SAscore : 3.321
Fsp : 0.538
MCE-18 : 45.5
NPscore : 1.795
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.044
H-HT : 0.024
DILI : 0.433
AMES Toxicity : 0.226
Rat Oral Acute Toxicity : 0.049
FDAMDD : 0.002
Skin Sensitization : 0.048
Carcinogencity : 0.693
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.014
Bioconcentration Factor : 0.378
IGC50 : 1.906
LC50FM : 1.674
LC50DM : 3.017
NR-AR : 0.506
NR-AR-LBD: 0.068
NR-AhR : 0.027
NR-Aromatase : 0.025
NR-ER : 0.169
NR-ER-LBD : 0.146
NR-PPAR-gamma : 0.004
SR-ARE : 0.047
SR-ATAD5 : 0.039
SR-HSE : 0.007
SR-MMP : 0.011
SR-p53 : 0.012
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 : 1.699
t1/2 : 0.539
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