Canonical Smiles : CC1=CC(=C(C=C1OC)C(C)C)OC
Inchi Key : VTRMVHBUTNPBTP-UHFFFAOYSA-N
IUPAC : 1,4-dimethoxy-2-methyl-5-propan-2-ylbenzene
Pubchem ID : 6427071
Smiles : COc1cc(C(C)C)c(OC)cc1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.13
Volume : 217.223
Density : 0.894
nHA : 2
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 6
Flexibility : 0.5
Stereo Centers : 0
TPSA : 18.46
logS : -4.197
logP: 3.778
logD7.4 : 3.832
ABSORPTION
Caco-2 Permeability : -4.595
MDCK Permeability : 0.0000214401
Pgp-inhibitor : 0.08
Pgp-substrate : 0.407
HIA : 0.006
F20% : 0.982
F30% : 0.922
DISTRIBUTION
PPB : 0.959095
VD : 1.992
BBB Penetration : 0.733
Fu : 0.0357985
METABOLISM
CYP 1A2 inhibitor : 0.897
CYP 1A2 substrate : 0.965
CYP 2C19 inhibitor : 0.636
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.249
CYP 2C9 substrate : 0.838
CYP 2D6 inhibitor : 0.171
CYP 2D6 substrate : 0.923
CYP 3A4 inhibitor : 0.215
CYP 3A4 substrate : 0.667
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MEDICINAL CHEMISTRY
QED : 0.736
SAscore : 1.788
Fsp : 0.5
MCE-18 : 8
NPscore : 0.058
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 : 0.017
H-HT : 0.07
DILI : 0.722
AMES Toxicity : 0.074
Rat Oral Acute Toxicity : 0.082
FDAMDD : 0.166
Skin Sensitization : 0.131
Carcinogencity : 0.347
Eye Corrosion : 0.131
Eye Irritation : 0.96
Respiratory Toxicity : 0.047
Bioconcentration Factor : 2.827
IGC50 : 3.739
LC50FM : 4.079
LC50DM : 5.502
NR-AR : 0.184
NR-AR-LBD: 0.004
NR-AhR : 0.014
NR-Aromatase : 0.012
NR-ER : 0.071
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.002
SR-ARE : 0.026
SR-ATAD5 : 0.014
SR-HSE : 0.007
SR-MMP : 0.012
SR-p53 : 0.016
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 : 9.192
t1/2 : 0.408
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