Chemoinformaics analysis of Methyl isovalerate


Molecular Weight 116.16 nRot 2
Heavy Atom Molecular Weight 104.064 nRig 8
Exact Molecular Weight 116.084 nRing 0
Solubility: LogS -0.513 nHRing 0
Solubility: LogP -0.677 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 19.6255
nHD 0 BPOL 14.6425
QED 0.438
Synth 3.987
Natural Product Likeliness 2.125
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.023
CACO-2 -4.812
MDCK 0.00012576
BBB 0.891
PPB 0.174713
VDSS 0.294
FU 0.734967
CYP1A2-inh 0.017
CYP1A2-sub 0.109
CYP2c19-inh 0.029
CYP2c19-sub 0.254
CYP2c9-inh 0.012
CYP2c9-sub 0.065
CYP2d6-inh 0.004
CYP2d6-sub 0.151
CYP3a4-inh 0.005
CYP3a4-sub 0.206
CL 2.761
T12 0.73
hERG 0.025
Ames 0.913
ROA 0.233
SkinSen 0.426
Carcinogencity 0.035
EI 0.837
Respiratory 0.591
NR-Aromatase 0.01
Antiviral No
Prediction 0.950833