Chemoinformaics analysis of BETA-PHENYLETHYL-PROPIONATE


Molecular Weight 178.231 nRot 4
Heavy Atom Molecular Weight 164.119 nRig 7
Exact Molecular Weight 178.099 nRing 1
Solubility: LogS -2.878 nHRing 0
Solubility: LogP 2.734 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 29.3091
nHD 0 BPOL 16.6489
QED 0.66
Synth 1.563
Natural Product Likeliness -0.06
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.311
MDCK 0.0000372
BBB 0.627
PPB 0.865134
VDSS 0.887
FU 0.129474
CYP1A2-inh 0.986
CYP1A2-sub 0.27
CYP2c19-inh 0.953
CYP2c19-sub 0.156
CYP2c9-inh 0.508
CYP2c9-sub 0.18
CYP2d6-inh 0.178
CYP2d6-sub 0.179
CYP3a4-inh 0.101
CYP3a4-sub 0.371
CL 13.082
T12 0.839
hERG 0.099
Ames 0.034
ROA 0.017
SkinSen 0.908
Carcinogencity 0.393
EI 0.968
Respiratory 0.045
NR-Aromatase 0.01
Antiviral No
Prediction 0.726152