Canonical Smiles : C1=Cc=C(C(=C1)C(=O)[O-])Oc2C(C(C(C(O2)Co)O)O)O
Inchi Key : Tzpbmnkolmsjpf-Bznqngansa-M
IUPAC : 2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxybenzoate
Pubchem ID : 7099939
Smiles : O=C(O)c1ccccc1OC1OC(CO)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 300.08
Volume : 276.067
Density : 1.087
nHA : 8
nHD : 5
nRot : 4
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 13
Flexibility : 0.308
Stereo Centers : 5
TPSA : 136.68
logS : -1.227
logP: -0.659
logD7.4 : -0.265
ABSORPTION
Caco-2 Permeability : -6.243
MDCK Permeability : 0.000233392
Pgp-inhibitor : 0
Pgp-substrate : 0.028
HIA : 0.855
F20% : 0.088
F30% : 0.99
DISTRIBUTION
PPB : 0.234878
VD : 0.254
BBB Penetration : 0.665
Fu : 0.596423
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.027
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.071
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.127
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.012
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MEDICINAL CHEMISTRY
QED : 0.456
SAscore : 3.322
Fsp : 0.462
MCE-18 : 49.368
NPscore : 1.498
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 : 0.106
H-HT : 0.247
DILI : 0.94
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.088
FDAMDD : 0.001
Skin Sensitization : 0.058
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.025
Bioconcentration Factor : 0.302
IGC50 : 2.38
LC50FM : 1.897
LC50DM : 2.483
NR-AR : 0.717
NR-AR-LBD: 0.242
NR-AhR : 0.018
NR-Aromatase : 0.004
NR-ER : 0.144
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.008
SR-ARE : 0.035
SR-ATAD5 : 0.044
SR-HSE : 0.008
SR-MMP : 0.011
SR-p53 : 0.007
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 : 1.761
t1/2 : 0.747
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