Chemoinformaics analysis of isovaleric acid-ester


Molecular Weight 369.609 nRot 8
Heavy Atom Molecular Weight 349.449 nRig 2
Exact Molecular Weight 368.011 nRing 0
Solubility: LogS -2.864 nHRing 0
Solubility: LogP 3.217 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 45.8859
nHD 0 BPOL 36.3781
QED 0.357
Synth 3.615
Natural Product Likeliness 0.196
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.904
MDCK 0.000100841
BBB 0.954
PPB 0.642585
VDSS 0.77
FU 0.249601
CYP1A2-inh 0.046
CYP1A2-sub 0.331
CYP2c19-inh 0.286
CYP2c19-sub 0.873
CYP2c9-inh 0.11
CYP2c9-sub 0.206
CYP2d6-inh 0.034
CYP2d6-sub 0.298
CYP3a4-inh 0.132
CYP3a4-sub 0.866
CL 1.945
T12 0.811
hERG 0.009
Ames 0.454
ROA 0.024
SkinSen 0.239
Carcinogencity 0.034
EI 0.453
Respiratory 0.31
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.710672