Canonical Smiles : Cc(Oc)Oc
Inchi Key : Speuivxllwoemj-Uhfffaoysa-N
IUPAC : 1,1-Dimethoxyethane
Pubchem ID : 10795
Smiles : COC(C)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 90.07
Volume : 95.321
Density : 0.945
nHA : 2
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 18.46
logS : 0.513
logP: 0.233
logD7.4 : 0.577
ABSORPTION
Caco-2 Permeability : -4.109
MDCK Permeability : 0.0000501106
Pgp-inhibitor : 0
Pgp-substrate : 0.004
HIA : 0.002
F20% : 0.051
F30% : 0.143
DISTRIBUTION
PPB : 0.0764882
VD : 0.949
BBB Penetration : 0.885
Fu : 0.894151
METABOLISM
CYP 1A2 inhibitor : 0.052
CYP 1A2 substrate : 0.841
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.864
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.06
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.296
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.324
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MEDICINAL CHEMISTRY
QED : 0.463
SAscore : 2.653
Fsp : 1
MCE-18 : 0
NPscore : 0.279
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.231
DILI : 0.151
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.054
Skin Sensitization : 0.283
Carcinogencity : 0.547
Eye Corrosion : 0.84
Eye Irritation : 0.993
Respiratory Toxicity : 0.014
Bioconcentration Factor : 0.034
IGC50 : 0.958
LC50FM : 1.662
LC50DM : 1.539
NR-AR : 0.008
NR-AR-LBD: 0.006
NR-AhR : 0.004
NR-Aromatase : 0.004
NR-ER : 0.088
NR-ER-LBD : 0.091
NR-PPAR-gamma : 0.002
SR-ARE : 0.012
SR-ATAD5 : 0.005
SR-HSE : 0.005
SR-MMP : 0.004
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
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 : 7.356
t1/2 : 0.636
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