Chemoinformaics analysis of Propyl 2-methylbutyrate


Molecular Weight 144.214 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -1.914 nHRing 0
Solubility: LogP 2.524 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 25.6327
nHD 0 BPOL 18.6553
QED 0.444
Synth 2.37
Natural Product Likeliness 2.041
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.465
HIA 0.004
CACO-2 -4.119
MDCK 0.0000381
BBB 0.954
PPB 0.767012
VDSS 1.231
FU 0.323654
CYP1A2-inh 0.717
CYP1A2-sub 0.533
CYP2c19-inh 0.089
CYP2c19-sub 0.275
CYP2c9-inh 0.043
CYP2c9-sub 0.808
CYP2d6-inh 0.009
CYP2d6-sub 0.183
CYP3a4-inh 0.032
CYP3a4-sub 0.122
CL 9.926
T12 0.798
hERG 0.023
Ames 0.022
ROA 0.028
SkinSen 0.931
Carcinogencity 0.208
EI 0.994
Respiratory 0.091
NR-Aromatase 0.013
Antiviral No
Prediction 0.938148