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Details of : 4-Ethyl-2-methoxyphenol
Canonical Smiles : CCC1=CC(=C(C=C1)O)OC
Inchi Key : CHWNEIVBYREQRF-UHFFFAOYSA-N
IUPAC : 4-ethyl-2-methoxyphenol
Pubchem ID : 62465
Smiles : CCc1ccc(O)c(OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.08
Volume : 165.335
Density : 0.92
nHA : 2
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 29.46
logS : -2.083
logP: 2.387
logD7.4 : 2.525
ABSORPTION
Caco-2 Permeability : -4.311
MDCK Permeability : 0.0000247387
Pgp-inhibitor : 0.001
Pgp-substrate : 0.537
HIA : 0.004
F20% : 0.075
F30% : 0.098
DISTRIBUTION
PPB : 0.872742
VD : 1.9
BBB Penetration : 0.293
Fu : 0.0795906
METABOLISM
CYP 1A2 inhibitor : 0.945
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.697
CYP 2C19 substrate : 0.77
CYP 2C9 inhibitor : 0.314
CYP 2C9 substrate : 0.874
CYP 2D6 inhibitor : 0.726
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.168
CYP 3A4 substrate : 0.439
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MEDICINAL CHEMISTRY
QED : 0.702
SAscore : 1.552
Fsp : 0.333
MCE-18 : 6
NPscore : 0.404
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.044
H-HT : 0.054
DILI : 0.125
AMES Toxicity : 0.068
Rat Oral Acute Toxicity : 0.074
FDAMDD : 0.047
Skin Sensitization : 0.775
Carcinogencity : 0.391
Eye Corrosion : 0.948
Eye Irritation : 0.989
Respiratory Toxicity : 0.534
Bioconcentration Factor : 1.145
IGC50 : 3.558
LC50FM : 3.65
LC50DM : 4.533
NR-AR : 0.065
NR-AR-LBD: 0.006
NR-AhR : 0.097
NR-Aromatase : 0.025
NR-ER : 0.139
NR-ER-LBD : 0.034
NR-PPAR-gamma : 0.016
SR-ARE : 0.182
SR-ATAD5 : 0.169
SR-HSE : 0.203
SR-MMP : 0.192
SR-p53 : 0.036
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.492
t1/2 : 0.871
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