Chemoinformaics analysis of Phenyl ethyl 3-methyl butanoate


Molecular Weight 206.285 nRot 4
Heavy Atom Molecular Weight 188.141 nRig 7
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -3.584 nHRing 0
Solubility: LogP 3.382 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 35.3163
nHD 0 BPOL 20.6617
QED 0.708
Synth 2.202
Natural Product Likeliness -0.422
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.002
CACO-2 -4.246
MDCK 0.0000366
BBB 0.99
PPB 0.582109
VDSS 1.466
FU 0.359015
CYP1A2-inh 0.772
CYP1A2-sub 0.366
CYP2c19-inh 0.775
CYP2c19-sub 0.829
CYP2c9-inh 0.493
CYP2c9-sub 0.282
CYP2d6-inh 0.009
CYP2d6-sub 0.208
CYP3a4-inh 0.149
CYP3a4-sub 0.559
CL 6.758
T12 0.117
hERG 0.02
Ames 0.019
ROA 0.151
SkinSen 0.058
Carcinogencity 0.15
EI 0.567
Respiratory 0.098
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.613477