Canonical Smiles : C(C(C(C(C(C=O)O)O)O)O)O
Inchi Key : GZCGUPFRVQAUEE-SLPGGIOYSA-N
IUPAC : (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
Pubchem ID : 107526
Smiles : O=C(C(O)CO)C(O)C(O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.06
Volume : 162.437
Density : 1.108
nHA : 6
nHD : 5
nRot : 5
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 1
Flexibility : 5
Stereo Centers : 3
TPSA : 118.22
logS : 0.062
logP: -2.301
logD7.4 : -2.465
ABSORPTION
Caco-2 Permeability : -5.303
MDCK Permeability : 0.00404375
Pgp-inhibitor : 0.007
Pgp-substrate : 0.102
HIA : 0.192
F20% : 0.715
F30% : 0.884
DISTRIBUTION
PPB : 0.109129
VD : 0.772
BBB Penetration : 0.532
Fu : 0.781569
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.032
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.055
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.075
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.099
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.011
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MEDICINAL CHEMISTRY
QED : 0.301
SAscore : 3.801
Fsp : 0.833
MCE-18 : 4
NPscore : 1.56
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 : 0.087
H-HT : 0.155
DILI : 0.782
AMES Toxicity : 0.054
Rat Oral Acute Toxicity : 0.017
FDAMDD : 0.002
Skin Sensitization : 0.048
Carcinogencity : 0.004
Eye Corrosion : 0.003
Eye Irritation : 0.033
Respiratory Toxicity : 0.018
Bioconcentration Factor : -0.052
IGC50 : 0.683
LC50FM : 0.374
LC50DM : 1.757
NR-AR : 0.014
NR-AR-LBD: 0.009
NR-AhR : 0.004
NR-Aromatase : 0.003
NR-ER : 0.132
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.003
SR-ARE : 0.014
SR-ATAD5 : 0.01
SR-HSE : 0.003
SR-MMP : 0.011
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.269
t1/2 : 0.903
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