Chemoinformaics analysis of 2-phenylethyl valerate


Molecular Weight 206.285 nRot 6
Heavy Atom Molecular Weight 188.141 nRig 7
Exact Molecular Weight 206.131 nRing 1
Solubility: LogS -4.127 nHRing 0
Solubility: LogP 3.637 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 0.669
Synth 1.535
Natural Product Likeliness -0.06
NR-PPAR-gamma 0.052
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.415
MDCK 0.0000302
BBB 0.558
PPB 0.931358
VDSS 0.942
FU 0.0594824
CYP1A2-inh 0.99
CYP1A2-sub 0.368
CYP2c19-inh 0.959
CYP2c19-sub 0.107
CYP2c9-inh 0.87
CYP2c9-sub 0.381
CYP2d6-inh 0.151
CYP2d6-sub 0.114
CYP3a4-inh 0.349
CYP3a4-sub 0.33
CL 12.499
T12 0.81
hERG 0.128
Ames 0.032
ROA 0.037
SkinSen 0.93
Carcinogencity 0.319
EI 0.973
Respiratory 0.072
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.595532