Chemoinformaics analysis of Isovaleric acid, pentadecyl ester


Molecular Weight 312.538 nRot 16
Heavy Atom Molecular Weight 272.218 nRig 1
Exact Molecular Weight 312.303 nRing 0
Solubility: LogS -7.059 nHRing 0
Solubility: LogP 8.177 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 61.6757
nHD 0 BPOL 42.7323
QED 0.235
Synth 1.948
Natural Product Likeliness 0.259
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.786
MDCK 0.0000133
BBB 0.137
PPB 0.974787
VDSS 2.229
FU 0.0182555
CYP1A2-inh 0.17
CYP1A2-sub 0.18
CYP2c19-inh 0.454
CYP2c19-sub 0.067
CYP2c9-inh 0.181
CYP2c9-sub 0.958
CYP2d6-inh 0.045
CYP2d6-sub 0.023
CYP3a4-inh 0.256
CYP3a4-sub 0.068
CL 6.576
T12 0.144
hERG 0.256
Ames 0.004
ROA 0.029
SkinSen 0.961
Carcinogencity 0.062
EI 0.977
Respiratory 0.82
NR-Aromatase 0.027
Antiviral No
Prediction 0.507827