Chemoinformaics analysis of Methyl 5-phenylvalerate


Molecular Weight 192.258 nRot 5
Heavy Atom Molecular Weight 176.13 nRig 7
Exact Molecular Weight 192.115 nRing 1
Solubility: LogS -3.156 nHRing 0
Solubility: LogP 2.975 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 32.3127
nHD 0 BPOL 18.6553
QED 0.529
Synth 1.403
Natural Product Likeliness 0.104
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.466
MDCK 0.0000275
BBB 0.95
PPB 0.862861
VDSS 0.96
FU 0.0839278
CYP1A2-inh 0.986
CYP1A2-sub 0.676
CYP2c19-inh 0.928
CYP2c19-sub 0.263
CYP2c9-inh 0.659
CYP2c9-sub 0.55
CYP2d6-inh 0.109
CYP2d6-sub 0.164
CYP3a4-inh 0.134
CYP3a4-sub 0.357
CL 10.455
T12 0.852
hERG 0.096
Ames 0.013
ROA 0.029
SkinSen 0.93
Carcinogencity 0.262
EI 0.944
Respiratory 0.134
NR-Aromatase 0.02
Antiviral No
Prediction 0.667951