Chemoinformaics analysis of Isovaleric acid, heptadecyl ester


Molecular Weight 340.592 nRot 18
Heavy Atom Molecular Weight 296.24 nRig 1
Exact Molecular Weight 340.334 nRing 0
Solubility: LogS -7.218 nHRing 0
Solubility: LogP 8.988 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 67.6829
nHD 0 BPOL 46.7451
QED 0.191
Synth 1.994
Natural Product Likeliness 0.237
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.001
CACO-2 -4.882
MDCK 0.0000114
BBB 0.086
PPB 0.971128
VDSS 2.583
FU 0.0171354
CYP1A2-inh 0.116
CYP1A2-sub 0.171
CYP2c19-inh 0.358
CYP2c19-sub 0.062
CYP2c9-inh 0.121
CYP2c9-sub 0.965
CYP2d6-inh 0.063
CYP2d6-sub 0.018
CYP3a4-inh 0.238
CYP3a4-sub 0.054
CL 6.012
T12 0.102
hERG 0.304
Ames 0.003
ROA 0.024
SkinSen 0.965
Carcinogencity 0.049
EI 0.967
Respiratory 0.802
NR-Aromatase 0.04
Antiviral Yes
Prediction 0.547441