Chemoinformaics analysis of BUTYL 2-METHYLPROPANOATE


Molecular Weight 144.214 nRot 4
Heavy Atom Molecular Weight 128.086 nRig 1
Exact Molecular Weight 144.115 nRing 0
Solubility: LogS -2.637 nHRing 0
Solubility: LogP 3.471 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 0.64
Synth 2.41
Natural Product Likeliness 1.197
NR-PPAR-gamma 0.821
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.058
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.479
MDCK 0.0000242
BBB 0.678
PPB 0.932211
VDSS 0.277
FU 0.0472343
CYP1A2-inh 0.068
CYP1A2-sub 0.792
CYP2c19-inh 0.022
CYP2c19-sub 0.809
CYP2c9-inh 0.06
CYP2c9-sub 0.951
CYP2d6-inh 0.009
CYP2d6-sub 0.181
CYP3a4-inh 0.012
CYP3a4-sub 0.056
CL 3.56
T12 0.771
hERG 0.016
Ames 0.004
ROA 0.019
SkinSen 0.289
Carcinogencity 0.121
EI 0.988
Respiratory 0.671
NR-Aromatase 0.005
Antiviral No
Prediction 0.940148