Canonical Smiles : C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)O)O)O)O
Inchi Key : MMYFQTWHKPSUDE-UHFFFAOYSA-N
IUPAC : 2-[2,5-bis[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Pubchem ID : 44237225
Smiles : C(C1C(C(C(C(O1)OC2(C(C(C(O2)COC3(C(C(C(O3)CO)O)O)CO)O)O)COC4(C(C(C(O4)CO)O)O)CO)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 666.22
Volume : 574.029
Density : 1.161
nHA : 21
nHD : 14
nRot : 13
nRing : 4
Max Ring : 6
nHet: 21
fChar : 0
nRig : 21
Flexibility : 0.619
Stereo Centers : 17
TPSA : 347.83
logS : 0.736
logP: -4.794
logD7.4 : -3.2
ABSORPTION
Caco-2 Permeability : -6.494
MDCK Permeability : 0.000960687
Pgp-inhibitor : 0
Pgp-substrate : 0.95
HIA : 1
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.0248544
VD : -0.02
BBB Penetration : 0.318
Fu : 0.593522
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.012
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.055
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.087
SAscore : 5.76
Fsp : 1
MCE-18 : 94.792
NPscore : 1.234
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.303
H-HT : 0.135
DILI : 0.14
AMES Toxicity : 0.052
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0
Skin Sensitization : 0.025
Carcinogencity : 0.002
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.001
Bioconcentration Factor : -0.039
IGC50 : 1.004
LC50FM : -1.166
LC50DM : 1.676
NR-AR : 0.001
NR-AR-LBD: 0.242
NR-AhR : 0.002
NR-Aromatase : 0.218
NR-ER : 0.265
NR-ER-LBD : 0.474
NR-PPAR-gamma : 0.015
SR-ARE : 0.18
SR-ATAD5 : 0.951
SR-HSE : 0.004
SR-MMP : 0.019
SR-p53 : 0.372
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 0.89
t1/2 : 0.475
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