Canonical Smiles : Cc1C(C(C(C(O1)O)O)O)O
Inchi Key : Shzgcjcmobcmkk-Jfnonxltsa-N
IUPAC : (3R,4R,5R,6S)-6-Methyloxane-2,3,4,5-Tetrol
Pubchem ID : 25310
Smiles : CC1OC(O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.07
Volume : 147.727
Density : 1.111
nHA : 5
nHD : 4
nRot : 0
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0
Stereo Centers : 5
TPSA : 90.15
logS : -0.093
logP: -2.028
logD7.4 : -1.652
ABSORPTION
Caco-2 Permeability : -5.202
MDCK Permeability : 0.000662353
Pgp-inhibitor : 0
Pgp-substrate : 0.096
HIA : 0.826
F20% : 0.007
F30% : 0.26
DISTRIBUTION
PPB : 0.116589
VD : 0.631
BBB Penetration : 0.514
Fu : 0.820636
METABOLISM
CYP 1A2 inhibitor : 0.011
CYP 1A2 substrate : 0.08
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.484
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.516
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.18
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.022
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MEDICINAL CHEMISTRY
QED : 0.326
SAscore : 3.717
Fsp : 1
MCE-18 : 22.667
NPscore : 2.617
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 : 0.023
H-HT : 0.052
DILI : 0.114
AMES Toxicity : 0.319
Rat Oral Acute Toxicity : 0.534
FDAMDD : 0.007
Skin Sensitization : 0.045
Carcinogencity : 0.02
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.051
Bioconcentration Factor : 0.408
IGC50 : 1.401
LC50FM : 1.291
LC50DM : 3.024
NR-AR : 0.474
NR-AR-LBD: 0.006
NR-AhR : 0.006
NR-Aromatase : 0.003
NR-ER : 0.338
NR-ER-LBD : 0.067
NR-PPAR-gamma : 0.003
SR-ARE : 0.019
SR-ATAD5 : 0.02
SR-HSE : 0.007
SR-MMP : 0.006
SR-p53 : 0.004
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 : 0
EXCRETION
CL : 1.793
t1/2 : 0.639
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