Chemoinformaics analysis of Isobutyl isovalerate


Molecular Weight 158.241 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 7
Exact Molecular Weight 158.131 nRing 0
Solubility: LogS -0.417 nHRing 0
Solubility: LogP -2.283 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
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 9 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 28.6363
nHD 0 BPOL 20.6617
QED 0.56
Synth 2.524
Natural Product Likeliness -0.447
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.006
HIA 0.624
CACO-2 -6.015
MDCK 0.00240524
BBB 0.524
PPB 0.0924827
VDSS 0.559
FU 0.876051
CYP1A2-inh 0.005
CYP1A2-sub 0.076
CYP2c19-inh 0.03
CYP2c19-sub 0.054
CYP2c9-inh 0.035
CYP2c9-sub 0.681
CYP2d6-inh 0.012
CYP2d6-sub 0.156
CYP3a4-inh 0.008
CYP3a4-sub 0.017
CL 3.534
T12 0.755
hERG 0.014
Ames 0.008
ROA 0.01
SkinSen 0.287
Carcinogencity 0.019
EI 0.072
Respiratory 0.053
NR-Aromatase 0.011
Antiviral No
Prediction 0.93698