Canonical Smiles : CCC(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3=CC=C(C=C3)CCO)CO)O)O)O
Inchi Key : KIGAVGWAFUGRJT-OFQQMQLXSA-N
IUPAC : [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 2-methylbutanoate
Pubchem ID : 101385801
Smiles : CCC(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3=CC=C(C=C3)CCO)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 516.22
Volume : 492.928
Density : 1.047
nHA : 12
nHD : 6
nRot : 12
nRing : 3
Max Ring : 6
nHet: 12
fChar : 0
nRig : 18
Flexibility : 0.667
Stereo Centers : 9
TPSA : 184.6
logS : -1.746
logP: -0.133
logD7.4 : 0.92
ABSORPTION
Caco-2 Permeability : -5.769
MDCK Permeability : 0.000227614
Pgp-inhibitor : 0.002
Pgp-substrate : 0.9
HIA : 0.92
F20% : 0.499
F30% : 0.895
DISTRIBUTION
PPB : 0.313658
VD : 0.412
BBB Penetration : 0.284
Fu : 0.468852
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.088
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.505
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.079
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.106
CYP 3A4 inhibitor : 0.02
CYP 3A4 substrate : 0.081
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MEDICINAL CHEMISTRY
QED : 0.187
SAscore : 4.566
Fsp : 0.708
MCE-18 : 79.098
NPscore : 2.075
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.075
H-HT : 0.113
DILI : 0.107
AMES Toxicity : 0.128
Rat Oral Acute Toxicity : 0.076
FDAMDD : 0.003
Skin Sensitization : 0.032
Carcinogencity : 0.644
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.009
Bioconcentration Factor : 0.45
IGC50 : 2.887
LC50FM : 2.302
LC50DM : 5.06
NR-AR : 0.061
NR-AR-LBD: 0.197
NR-AhR : 0.012
NR-Aromatase : 0.903
NR-ER : 0.097
NR-ER-LBD : 0.054
NR-PPAR-gamma : 0.055
SR-ARE : 0.192
SR-ATAD5 : 0.705
SR-HSE : 0.012
SR-MMP : 0.052
SR-p53 : 0.606
Acute/Aquatic Toxicity Rule : 3
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 : 1.618
t1/2 : 0.298
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