Canonical Smiles : Coc1=Cc=C(C=C1)Oc
Inchi Key : Ohbqpcccrfscax-Uhfffaoysa-N
IUPAC : 1,4-Dimethoxybenzene
Pubchem ID : 9016
Smiles : COc1ccc(OC)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.07
Volume : 148.039
Density : 0.933
nHA : 2
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 18.46
logS : -2.365
logP: 2.024
logD7.4 : 1.901
ABSORPTION
Caco-2 Permeability : -4.351
MDCK Permeability : 0.0000261214
Pgp-inhibitor : 0.003
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.05
F30% : 0.859
DISTRIBUTION
PPB : 0.838249
VD : 1.783
BBB Penetration : 0.741
Fu : 0.139375
METABOLISM
CYP 1A2 inhibitor : 0.969
CYP 1A2 substrate : 0.962
CYP 2C19 inhibitor : 0.909
CYP 2C19 substrate : 0.863
CYP 2C9 inhibitor : 0.174
CYP 2C9 substrate : 0.902
CYP 2D6 inhibitor : 0.572
CYP 2D6 substrate : 0.929
CYP 3A4 inhibitor : 0.312
CYP 3A4 substrate : 0.506
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MEDICINAL CHEMISTRY
QED : 0.619
SAscore : 1.032
Fsp : 0.25
MCE-18 : 5
NPscore : -0.184
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.149
H-HT : 0.147
DILI : 0.597
AMES Toxicity : 0.265
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.029
Skin Sensitization : 0.866
Carcinogencity : 0.544
Eye Corrosion : 0.975
Eye Irritation : 0.993
Respiratory Toxicity : 0.266
Bioconcentration Factor : 1.679
IGC50 : 3.324
LC50FM : 3.509
LC50DM : 4.84
NR-AR : 0.027
NR-AR-LBD: 0.006
NR-AhR : 0.007
NR-Aromatase : 0.007
NR-ER : 0.257
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.001
SR-ARE : 0.086
SR-ATAD5 : 0.087
SR-HSE : 0.004
SR-MMP : 0.016
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.111
t1/2 : 0.712
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