Canonical Smiles : C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)O)O
Inchi Key : GKHCBYYBLTXYEV-DRYUAMBJSA-N
IUPAC : (3S,4S,6S)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
Pubchem ID : 46783435
Smiles : OCC1OC(OCc2ccccc2)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.11
Volume : 261.123
Density : 1.034
nHA : 6
nHD : 4
nRot : 4
nRing : 2
Max Ring : 6
nHet: 6
fChar : 0
nRig : 12
Flexibility : 0.333
Stereo Centers : 5
TPSA : 99.38
logS : -0.657
logP: -0.462
logD7.4 : 0.407
ABSORPTION
Caco-2 Permeability : -5.255
MDCK Permeability : 0.00092958
Pgp-inhibitor : 0.001
Pgp-substrate : 0.01
HIA : 0.89
F20% : 0.247
F30% : 0.366
DISTRIBUTION
PPB : 0.20029
VD : 0.663
BBB Penetration : 0.529
Fu : 0.65486
METABOLISM
CYP 1A2 inhibitor : 0.016
CYP 1A2 substrate : 0.054
CYP 2C19 inhibitor : 0.013
CYP 2C19 substrate : 0.083
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.085
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.203
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.057
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MEDICINAL CHEMISTRY
QED : 0.56
SAscore : 3.176
Fsp : 0.538
MCE-18 : 42
NPscore : 1.615
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 : 0.047
H-HT : 0.047
DILI : 0.189
AMES Toxicity : 0.409
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.002
Skin Sensitization : 0.055
Carcinogencity : 0.047
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.02
Bioconcentration Factor : 0.43
IGC50 : 2.446
LC50FM : 1.997
LC50DM : 3.662
NR-AR : 0.226
NR-AR-LBD: 0.025
NR-AhR : 0.008
NR-Aromatase : 0.009
NR-ER : 0.18
NR-ER-LBD : 0.07
NR-PPAR-gamma : 0.004
SR-ARE : 0.033
SR-ATAD5 : 0.037
SR-HSE : 0.007
SR-MMP : 0.009
SR-p53 : 0.006
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 : 1.534
t1/2 : 0.525
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