Canonical Smiles : C1C(C(C(C(O1)OC(C(CO)O)C(C=O)O)O)O)O
Inchi Key : AKFASBOHJPPIRI-PMIFFVCFSA-N
IUPAC : (2R,3S,4S)-2,4,5-trihydroxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxypentanal
Pubchem ID : 163184139
Smiles : O=C(CO)C(OC1OCC(O)C(O)C1O)C(O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.1
Volume : 249.435
Density : 1.131
nHA : 9
nHD : 6
nRot : 6
nRing : 1
Max Ring : 6
nHet: 9
fChar : 0
nRig : 7
Flexibility : 0.857
Stereo Centers : 6
TPSA : 156.91
logS : 0.008
logP: -2.603
logD7.4 : -2.342
ABSORPTION
Caco-2 Permeability : -5.568
MDCK Permeability : 0.000755557
Pgp-inhibitor : 0.011
Pgp-substrate : 0.684
HIA : 0.91
F20% : 0.711
F30% : 0.991
DISTRIBUTION
PPB : 0.124913
VD : 0.295
BBB Penetration : 0.561
Fu : 0.748873
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.023
CYP 2C19 inhibitor : 0.007
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.067
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.098
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.004
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MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 4.41
Fsp : 0.9
MCE-18 : 25.263
NPscore : 2.033
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.061
H-HT : 0.073
DILI : 0.617
AMES Toxicity : 0.129
Rat Oral Acute Toxicity : 0.053
FDAMDD : 0.001
Skin Sensitization : 0.023
Carcinogencity : 0.006
Eye Corrosion : 0.003
Eye Irritation : 0.023
Respiratory Toxicity : 0.017
Bioconcentration Factor : 0.069
IGC50 : 1.388
LC50FM : 0.724
LC50DM : 2.442
NR-AR : 0.182
NR-AR-LBD: 0.09
NR-AhR : 0.005
NR-Aromatase : 0.006
NR-ER : 0.213
NR-ER-LBD : 0.08
NR-PPAR-gamma : 0.004
SR-ARE : 0.032
SR-ATAD5 : 0.171
SR-HSE : 0.004
SR-MMP : 0.01
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.193
t1/2 : 0.838
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