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Details of : benzyl 6-O- á-L-rahamnopyranosyl-b-D-glucopyranoside
Canonical Smiles : [C](=O)C(F)(F)F
Inchi Key : WSNDAYQNZRJGMJ-UHFFFAOYSA-N
IUPAC :
Pubchem ID : 123237
Smiles : O=[C]C(F)(F)F
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 96.99
Volume : 66.187
Density : 1.465
nHA : 1
nHD : 0
nRot : 1
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 17.07
logS : -0.385
logP: 0.367
logD7.4 : 0.78
ABSORPTION
Caco-2 Permeability : -4.401
MDCK Permeability : 0.0000238351
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.404443
VD : 1.941
BBB Penetration : 0.908
Fu : 0.612514
METABOLISM
CYP 1A2 inhibitor : 0.343
CYP 1A2 substrate : 0.847
CYP 2C19 inhibitor : 0.109
CYP 2C19 substrate : 0.807
CYP 2C9 inhibitor : 0.013
CYP 2C9 substrate : 0.295
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.29
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.268
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MEDICINAL CHEMISTRY
QED : 0.434
SAscore : 3.395
Fsp : 0.5
MCE-18 : 0
NPscore : -0.56
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 : 0.02
H-HT : 0.517
DILI : 0.114
AMES Toxicity : 0.805
Rat Oral Acute Toxicity : 0.948
FDAMDD : 0.024
Skin Sensitization : 0.869
Carcinogencity : 0.76
Eye Corrosion : 0.994
Eye Irritation : 0.979
Respiratory Toxicity : 0.983
Bioconcentration Factor : 0.579
IGC50 : 1.997
LC50FM : 2.52
LC50DM : 3.839
NR-AR : 0.24
NR-AR-LBD: 0.031
NR-AhR : 0.019
NR-Aromatase : 0.011
NR-ER : 0.161
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.023
SR-ARE : 0.019
SR-ATAD5 : 0.024
SR-HSE : 0.008
SR-MMP : 0.019
SR-p53 : 0.152
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.832
t1/2 : 0.625
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