Canonical Smiles : C(C1C(C(C(C(=O)O1)O)O)O)O
Inchi Key : PHOQVHQSTUBQQK-UHFFFAOYSA-N
IUPAC : 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
Pubchem ID : 736
Smiles : O=C1C(CO)OC(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.05
Volume : 153.881
Density : 1.157
nHA : 6
nHD : 4
nRot : 1
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 4
TPSA : 107.22
logS : -0.081
logP: -2.169
logD7.4 : -2.209
ABSORPTION
Caco-2 Permeability : -5.311
MDCK Permeability : 0.0012741
Pgp-inhibitor : 0.005
Pgp-substrate : 0.045
HIA : 0.075
F20% : 0.101
F30% : 0.213
DISTRIBUTION
PPB : 0.110833
VD : 0.909
BBB Penetration : 0.38
Fu : 0.840565
METABOLISM
CYP 1A2 inhibitor : 0.015
CYP 1A2 substrate : 0.057
CYP 2C19 inhibitor : 0.018
CYP 2C19 substrate : 0.079
CYP 2C9 inhibitor : 0.002
CYP 2C9 substrate : 0.169
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.137
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.017
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MEDICINAL CHEMISTRY
QED : 0.34
SAscore : 4.335
Fsp : 0.833
MCE-18 : 21.818
NPscore : 2.002
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 : 0.054
H-HT : 0.122
DILI : 0.881
AMES Toxicity : 0.364
Rat Oral Acute Toxicity : 0.085
FDAMDD : 0.003
Skin Sensitization : 0.104
Carcinogencity : 0.024
Eye Corrosion : 0.003
Eye Irritation : 0.046
Respiratory Toxicity : 0.039
Bioconcentration Factor : 0.211
IGC50 : 1.473
LC50FM : 1.66
LC50DM : 2.689
NR-AR : 0.041
NR-AR-LBD: 0.039
NR-AhR : 0.005
NR-Aromatase : 0.004
NR-ER : 0.118
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.004
SR-ARE : 0.023
SR-ATAD5 : 0.031
SR-HSE : 0.004
SR-MMP : 0.013
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.649
t1/2 : 0.897
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