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Details of : Thymol methyl ether
Canonical Smiles : CC1=CC(=C(C=C1)C(C)C)OC
Inchi Key : LSQXNMXDFRRDSJ-UHFFFAOYSA-N
IUPAC : 2-methoxy-4-methyl-1-propan-2-ylbenzene
Pubchem ID : 14104
Smiles : CC1=CC(=C(C=C1)C(C)C)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.12
Volume : 191.137
Density : 0.859
nHA : 1
nHD : 0
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 9.23
logS : -3.828
logP: 3.753
logD7.4 : 3.87
ABSORPTION
Caco-2 Permeability : -4.406
MDCK Permeability : 0.0000219663
Pgp-inhibitor : 0.116
Pgp-substrate : 0.073
HIA : 0.006
F20% : 0.952
F30% : 0.955
DISTRIBUTION
PPB : 0.950915
VD : 2.204
BBB Penetration : 0.807
Fu : 0.0501777
METABOLISM
CYP 1A2 inhibitor : 0.942
CYP 1A2 substrate : 0.956
CYP 2C19 inhibitor : 0.807
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.438
CYP 2C9 substrate : 0.788
CYP 2D6 inhibitor : 0.615
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.227
CYP 3A4 substrate : 0.628
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MEDICINAL CHEMISTRY
QED : 0.652
SAscore : 1.571
Fsp : 0.455
MCE-18 : 7
NPscore : -0.377
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.052
DILI : 0.519
AMES Toxicity : 0.043
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.052
Skin Sensitization : 0.088
Carcinogencity : 0.468
Eye Corrosion : 0.473
Eye Irritation : 0.977
Respiratory Toxicity : 0.046
Bioconcentration Factor : 2.59
IGC50 : 3.654
LC50FM : 4.041
LC50DM : 4.617
NR-AR : 0.056
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.005
NR-ER : 0.134
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.006
SR-HSE : 0.006
SR-MMP : 0.006
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.538
t1/2 : 0.392
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