Canonical Smiles : CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Inchi Key : UDJLVIABEVCMKC-OUTMRZRFSA-N
IUPAC : (2S,3S,4S,5R,6S)-6-[2-(2-ethylhexoxycarbonyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Pubchem ID : 185938
Smiles : CCCCC(CC)COC(=O)c1ccccc1C(=O)OC1OC(C(=O)O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.18
Volume : 444.039
Density : 1.023
nHA : 10
nHD : 4
nRot : 12
nRing : 2
Max Ring : 6
nHet: 10
fChar : 0
nRig : 15
Flexibility : 0.8
Stereo Centers : 6
TPSA : 159.82
logS : -3.278
logP: 2.621
logD7.4 : 1.981
ABSORPTION
Caco-2 Permeability : -5.804
MDCK Permeability : 0.0001375
Pgp-inhibitor : 0.002
Pgp-substrate : 0.085
HIA : 0.919
F20% : 0.337
F30% : 0.983
DISTRIBUTION
PPB : 0.810668
VD : 0.267
BBB Penetration : 0.335
Fu : 0.05185
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.037
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.071
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.789
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.113
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.016
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MEDICINAL CHEMISTRY
QED : 0.377
SAscore : 3.85
Fsp : 0.591
MCE-18 : 55.857
NPscore : 1.1
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.034
H-HT : 0.029
DILI : 0.707
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.004
Skin Sensitization : 0.057
Carcinogencity : 0.072
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.015
Bioconcentration Factor : 0.47
IGC50 : 3.949
LC50FM : 4.284
LC50DM : 4.728
NR-AR : 0.693
NR-AR-LBD: 0.274
NR-AhR : 0.009
NR-Aromatase : 0.013
NR-ER : 0.124
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.749
SR-ARE : 0.039
SR-ATAD5 : 0.064
SR-HSE : 0.027
SR-MMP : 0.045
SR-p53 : 0.036
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 : 1.843
t1/2 : 0.681
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