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Details of : α phenylethylbutanoate
Canonical Smiles : C1(=CC=CC=C1)C(C)OC(CCC)=O
Inchi Key : GGKADXREVJTZMF-UHFFFAOYSA-N
IUPAC : 1-phenylethyl butanoate
Pubchem ID : 570574
Smiles : CCCC(=O)OC(C)c1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 192.12
Volume : 214.586
Density : 0.895
nHA : 2
nHD : 0
nRot : 5
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.714
Stereo Centers : 1
TPSA : 26.3
logS : -2.876
logP: 3.209
logD7.4 : 3.038
ABSORPTION
Caco-2 Permeability : -4.358
MDCK Permeability : 0.0000194608
Pgp-inhibitor : 0.021
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.002
F30% : 0.94
DISTRIBUTION
PPB : 0.931486
VD : 0.807
BBB Penetration : 0.487
Fu : 0.0654939
METABOLISM
CYP 1A2 inhibitor : 0.907
CYP 1A2 substrate : 0.407
CYP 2C19 inhibitor : 0.849
CYP 2C19 substrate : 0.459
CYP 2C9 inhibitor : 0.587
CYP 2C9 substrate : 0.829
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.184
CYP 3A4 inhibitor : 0.07
CYP 3A4 substrate : 0.362
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MEDICINAL CHEMISTRY
QED : 0.685
SAscore : 2.144
Fsp : 0.417
MCE-18 : 12
NPscore : -0.368
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.131
DILI : 0.715
AMES Toxicity : 0.049
Rat Oral Acute Toxicity : 0.174
FDAMDD : 0.023
Skin Sensitization : 0.659
Carcinogencity : 0.371
Eye Corrosion : 0.627
Eye Irritation : 0.924
Respiratory Toxicity : 0.042
Bioconcentration Factor : 0.73
IGC50 : 3.351
LC50FM : 3.768
LC50DM : 4.255
NR-AR : 0.507
NR-AR-LBD: 0.022
NR-AhR : 0.009
NR-Aromatase : 0.033
NR-ER : 0.139
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.043
SR-ARE : 0.014
SR-ATAD5 : 0.007
SR-HSE : 0.022
SR-MMP : 0.016
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.263
t1/2 : 0.754
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