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Details of : Phenylethyl Ester
Canonical Smiles : Cc(=Cc(=O)Occc1=Cc=Cc=C1)C
Inchi Key : Qtcrffueuaxznw-Uhfffaoysa-N
IUPAC : 2-Phenylethyl 3-Methylbut-2-Enoate
Pubchem ID : 61997
Smiles : CC(C)=CC(=O)OCCc1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 204.12
Volume : 229.246
Density : 0.89
nHA : 2
nHD : 0
nRot : 5
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 0
TPSA : 26.3
logS : -3.7
logP: 3.506
logD7.4 : 3.227
ABSORPTION
Caco-2 Permeability : -4.306
MDCK Permeability : 0.0000366438
Pgp-inhibitor : 0.009
Pgp-substrate : 0.029
HIA : 0.002
F20% : 0.013
F30% : 0.718
DISTRIBUTION
PPB : 0.8836
VD : 1.831
BBB Penetration : 0.867
Fu : 0.123804
METABOLISM
CYP 1A2 inhibitor : 0.98
CYP 1A2 substrate : 0.737
CYP 2C19 inhibitor : 0.972
CYP 2C19 substrate : 0.442
CYP 2C9 inhibitor : 0.932
CYP 2C9 substrate : 0.634
CYP 2D6 inhibitor : 0.483
CYP 2D6 substrate : 0.185
CYP 3A4 inhibitor : 0.502
CYP 3A4 substrate : 0.459
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MEDICINAL CHEMISTRY
QED : 0.557
SAscore : 1.846
Fsp : 0.308
MCE-18 : 6
NPscore : 0.469
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.036
DILI : 0.031
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.557
Skin Sensitization : 0.954
Carcinogencity : 0.076
Eye Corrosion : 0.942
Eye Irritation : 0.992
Respiratory Toxicity : 0.201
Bioconcentration Factor : 0.95
IGC50 : 3.45
LC50FM : 4.286
LC50DM : 4.433
NR-AR : 0.036
NR-AR-LBD: 0.048
NR-AhR : 0.027
NR-Aromatase : 0.025
NR-ER : 0.51
NR-ER-LBD : 0.087
NR-PPAR-gamma : 0.339
SR-ARE : 0.104
SR-ATAD5 : 0.055
SR-HSE : 0.656
SR-MMP : 0.02
SR-p53 : 0.713
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.861
t1/2 : 0.743
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