Canonical Smiles : Coc(=O)Ccc1=Cc(=C(C=C1)Oc2C(C(C(C(O2)Coc3C(C(C(C(O3)Co)O)O)O)O)O)O)O
Inchi Key : Ylqxqjfwcrrnga-Uhfffaoysa-N
IUPAC : Methyl 3-[3-Hydroxy-4-[3,4,5-Trihydroxy-6-[[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxyphenyl]Propanoate
Pubchem ID : 131752582
Smiles : COC(=O)CCc1ccc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 520.18
Volume : 475.916
Density : 1.093
nHA : 14
nHD : 8
nRot : 10
nRing : 3
Max Ring : 6
nHet: 14
fChar : 0
nRig : 19
Flexibility : 0.526
Stereo Centers : 10
TPSA : 225.06
logS : -1.063
logP: -2.208
logD7.4 : -0.07
ABSORPTION
Caco-2 Permeability : -6.47
MDCK Permeability : 0.00024552
Pgp-inhibitor : 0.001
Pgp-substrate : 0.967
HIA : 0.99
F20% : 0.661
F30% : 0.997
DISTRIBUTION
PPB : 0.254991
VD : 0.382
BBB Penetration : 0.533
Fu : 0.492937
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.03
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.108
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.259
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.149
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.148
SAscore : 4.39
Fsp : 0.682
MCE-18 : 81.432
NPscore : 1.531
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.087
H-HT : 0.109
DILI : 0.087
AMES Toxicity : 0.15
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.003
Skin Sensitization : 0.009
Carcinogencity : 0.07
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.006
Bioconcentration Factor : 0.43
IGC50 : 3.218
LC50FM : 2.131
LC50DM : 4.836
NR-AR : 0.63
NR-AR-LBD: 0.538
NR-AhR : 0.015
NR-Aromatase : 0.036
NR-ER : 0.187
NR-ER-LBD : 0.232
NR-PPAR-gamma : 0.014
SR-ARE : 0.076
SR-ATAD5 : 0.559
SR-HSE : 0.008
SR-MMP : 0.032
SR-p53 : 0.038
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.409
t1/2 : 0.582
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