Canonical Smiles : C(C1C(C(C(O1)C(=O)C(C(C(CO)O)O)O)O)O)O
Inchi Key : SXXHVURFCLLLNG-JMOBYKAASA-N
IUPAC : (2R,3S,4S)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
Pubchem ID : 129702194
Smiles : O=C(C(O)C(O)C(O)CO)C1OC(CO)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 282.1
Volume : 249.435
Density : 1.131
nHA : 9
nHD : 7
nRot : 6
nRing : 1
Max Ring : 5
nHet: 9
fChar : 0
nRig : 6
Flexibility : 1
Stereo Centers : 7
TPSA : 167.91
logS : 0.24
logP: -2.912
logD7.4 : -2.483
ABSORPTION
Caco-2 Permeability : -5.59
MDCK Permeability : 0.000718347
Pgp-inhibitor : 0.008
Pgp-substrate : 0.6
HIA : 0.839
F20% : 0.348
F30% : 0.97
DISTRIBUTION
PPB : 0.126284
VD : 0.428
BBB Penetration : 0.468
Fu : 0.692202
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.018
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.083
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.09
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.252
SAscore : 4.257
Fsp : 0.9
MCE-18 : 26.632
NPscore : 1.859
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.119
H-HT : 0.192
DILI : 0.851
AMES Toxicity : 0.067
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.001
Skin Sensitization : 0.022
Carcinogencity : 0.004
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.013
Bioconcentration Factor : 0.001
IGC50 : 0.935
LC50FM : 0.434
LC50DM : 2.124
NR-AR : 0.143
NR-AR-LBD: 0.017
NR-AhR : 0.004
NR-Aromatase : 0.004
NR-ER : 0.283
NR-ER-LBD : 0.121
NR-PPAR-gamma : 0.004
SR-ARE : 0.025
SR-ATAD5 : 0.143
SR-HSE : 0.003
SR-MMP : 0.018
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.3
t1/2 : 0.801
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