Canonical Smiles : Cc1C(C(C(C(O1)O)O)Oc)O
Inchi Key : Oekpkbbxxdgxnb-Pambmqizsa-N
IUPAC : (2R,3R,4R,5S,6S)-4-Methoxy-6-Methyloxane-2,3,5-Triol
Pubchem ID : 449370
Smiles : COC1C(O)C(C)OC(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 178.08
Volume : 165.023
Density : 1.079
nHA : 5
nHD : 3
nRot : 1
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 6
Flexibility : 0.167
Stereo Centers : 5
TPSA : 79.15
logS : 0.242
logP: -1.591
logD7.4 : -1.129
ABSORPTION
Caco-2 Permeability : -5.151
MDCK Permeability : 0.000430456
Pgp-inhibitor : 0
Pgp-substrate : 0.164
HIA : 0.792
F20% : 0.009
F30% : 0.052
DISTRIBUTION
PPB : 0.104987
VD : 0.867
BBB Penetration : 0.43
Fu : 0.842165
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.188
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.729
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.15
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.227
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.058
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MEDICINAL CHEMISTRY
QED : 0.453
SAscore : 3.866
Fsp : 1
MCE-18 : 21.714
NPscore : 2.795
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 : 0.104
DILI : 0.151
AMES Toxicity : 0.372
Rat Oral Acute Toxicity : 0.314
FDAMDD : 0.011
Skin Sensitization : 0.065
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.019
Respiratory Toxicity : 0.049
Bioconcentration Factor : 0.499
IGC50 : 1.333
LC50FM : 1.539
LC50DM : 3.242
NR-AR : 0.377
NR-AR-LBD: 0.009
NR-AhR : 0.004
NR-Aromatase : 0.004
NR-ER : 0.27
NR-ER-LBD : 0.087
NR-PPAR-gamma : 0.003
SR-ARE : 0.018
SR-ATAD5 : 0.025
SR-HSE : 0.008
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 : 2.02
t1/2 : 0.554
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