Canonical Smiles : C(C(C(C(C(CO)O)O)O)O)O
Inchi Key : FBPFZTCFMRRESA-GUCUJZIJSA-N
IUPAC : (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol
Pubchem ID : 11850
Smiles : OCC(O)C(O)C(O)C(O)CO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 182.08
Volume : 165.074
Density : 1.103
nHA : 6
nHD : 6
nRot : 5
nRing : 0
Max Ring : 0
nHet: 6
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 4
TPSA : 121.38
logS : -0.01
logP: -2.608
logD7.4 : -2.328
ABSORPTION
Caco-2 Permeability : -5.286
MDCK Permeability : 0.00345921
Pgp-inhibitor : 0.003
Pgp-substrate : 0.099
HIA : 0.925
F20% : 0.307
F30% : 0.992
DISTRIBUTION
PPB : 0.117194
VD : 0.486
BBB Penetration : 0.51
Fu : 0.746815
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.026
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.058
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.087
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.106
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.006
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MEDICINAL CHEMISTRY
QED : 0.261
SAscore : 3.558
Fsp : 1
MCE-18 : 4
NPscore : 1.143
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 : 0.095
H-HT : 0.038
DILI : 0.04
AMES Toxicity : 0.05
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.001
Skin Sensitization : 0.025
Carcinogencity : 0.007
Eye Corrosion : 0.003
Eye Irritation : 0.031
Respiratory Toxicity : 0.013
Bioconcentration Factor : 0.018
IGC50 : 0.479
LC50FM : -0.513
LC50DM : 1.474
NR-AR : 0.049
NR-AR-LBD: 0.004
NR-AhR : 0.006
NR-Aromatase : 0.003
NR-ER : 0.338
NR-ER-LBD : 0.104
NR-PPAR-gamma : 0.003
SR-ARE : 0.025
SR-ATAD5 : 0.014
SR-HSE : 0.006
SR-MMP : 0.005
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.509
t1/2 : 0.679
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