Chemoinformaics analysis of 2-Methylbutyl isovalerate


Molecular Weight 172.268 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 1
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -5.577 nHRing 0
Solubility: LogP 5.541 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 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 10 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 31.6399
nHD 0 BPOL 22.6681
QED 0.385
Synth 1.648
Natural Product Likeliness 0.152
NR-PPAR-gamma 0.107
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.47
Pgp-sub 0.002
HIA 0.001
CACO-2 -4.575
MDCK 0.0000222
BBB 0.431
PPB 0.969025
VDSS 1.1
FU 0.0218027
CYP1A2-inh 0.946
CYP1A2-sub 0.218
CYP2c19-inh 0.686
CYP2c19-sub 0.108
CYP2c9-inh 0.516
CYP2c9-sub 0.895
CYP2d6-inh 0.095
CYP2d6-sub 0.07
CYP3a4-inh 0.357
CYP3a4-sub 0.111
CL 5.867
T12 0.486
hERG 0.157
Ames 0.006
ROA 0.05
SkinSen 0.942
Carcinogencity 0.106
EI 0.979
Respiratory 0.787
NR-Aromatase 0.034
Antiviral No
Prediction 0.913617