Canonical Smiles : Coc1=Cc=C(C=C1)Cc=C
Inchi Key : Zfmsmuaanrjzfm-Uhfffaoysa-N
IUPAC : 1-Methoxy-4-Prop-2-Enylbenzene
Pubchem ID : 8815
Smiles : C=CCc1ccc(OC)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 148.09
Volume : 171.204
Density : 0.865
nHA : 1
nHD : 0
nRot : 3
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 9.23
logS : -3.37
logP: 2.99
logD7.4 : 2.815
ABSORPTION
Caco-2 Permeability : -4.308
MDCK Permeability : 0.0000275013
Pgp-inhibitor : 0.003
Pgp-substrate : 0
HIA : 0.004
F20% : 0.056
F30% : 0.472
DISTRIBUTION
PPB : 0.91352
VD : 1.054
BBB Penetration : 0.659
Fu : 0.0243967
METABOLISM
CYP 1A2 inhibitor : 0.967
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.941
CYP 2C19 substrate : 0.752
CYP 2C9 inhibitor : 0.545
CYP 2C9 substrate : 0.864
CYP 2D6 inhibitor : 0.842
CYP 2D6 substrate : 0.927
CYP 3A4 inhibitor : 0.441
CYP 3A4 substrate : 0.498
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MEDICINAL CHEMISTRY
QED : 0.598
SAscore : 1.635
Fsp : 0.2
MCE-18 : 5
NPscore : 0.374
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 : 0.044
H-HT : 0.065
DILI : 0.055
AMES Toxicity : 0.142
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.188
Skin Sensitization : 0.877
Carcinogencity : 0.738
Eye Corrosion : 0.755
Eye Irritation : 0.984
Respiratory Toxicity : 0.109
Bioconcentration Factor : 2.343
IGC50 : 3.519
LC50FM : 4.085
LC50DM : 5.256
NR-AR : 0.018
NR-AR-LBD: 0.009
NR-AhR : 0.013
NR-Aromatase : 0.006
NR-ER : 0.26
NR-ER-LBD : 0.029
NR-PPAR-gamma : 0.002
SR-ARE : 0.062
SR-ATAD5 : 0.046
SR-HSE : 0.032
SR-MMP : 0.024
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 : 1
EXCRETION
CL : 12.054
t1/2 : 0.577
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