Canonical Smiles : C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
Inchi Key : BJRNKVDFDLYUGJ-RMPHRYRLSA-N
IUPAC : (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
Pubchem ID : 440936
Smiles : OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 272.09
Volume : 252.618
Density : 1.077
nHA : 7
nHD : 5
nRot : 3
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 12
Flexibility : 0.25
Stereo Centers : 5
TPSA : 119.61
logS : -1.18
logP: -1.471
logD7.4 : 0.07
ABSORPTION
Caco-2 Permeability : -5.653
MDCK Permeability : 0.000273308
Pgp-inhibitor : 0.001
Pgp-substrate : 0.032
HIA : 0.723
F20% : 0.019
F30% : 0.984
DISTRIBUTION
PPB : 0.291885
VD : 0.624
BBB Penetration : 0.691
Fu : 0.625898
METABOLISM
CYP 1A2 inhibitor : 0.033
CYP 1A2 substrate : 0.047
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.274
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.228
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.369
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.033
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MEDICINAL CHEMISTRY
QED : 0.457
SAscore : 3.331
Fsp : 0.5
MCE-18 : 46.222
NPscore : 1.997
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.024
DILI : 0.109
AMES Toxicity : 0.387
Rat Oral Acute Toxicity : 0.531
FDAMDD : 0.003
Skin Sensitization : 0.054
Carcinogencity : 0.818
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.031
Bioconcentration Factor : 0.523
IGC50 : 2.988
LC50FM : 2.372
LC50DM : 4.285
NR-AR : 0.143
NR-AR-LBD: 0.069
NR-AhR : 0.054
NR-Aromatase : 0.017
NR-ER : 0.118
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.004
SR-ARE : 0.036
SR-ATAD5 : 0.063
SR-HSE : 0.013
SR-MMP : 0.056
SR-p53 : 0.123
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.454
t1/2 : 0.647
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