Chemoinformaics analysis of Isopentyl methacrylate


Molecular Weight 156.225 nRot 4
Heavy Atom Molecular Weight 140.097 nRig 2
Exact Molecular Weight 156.115 nRing 0
Solubility: LogS -2.731 nHRing 0
Solubility: LogP 3.108 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 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 16 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 27.3027
nHD 0 BPOL 18.6553
QED 0.46
Synth 2.162
Natural Product Likeliness 0.566
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.239
MDCK 0.0000339
BBB 0.505
PPB 0.786956
VDSS 1.048
FU 0.317638
CYP1A2-inh 0.955
CYP1A2-sub 0.687
CYP2c19-inh 0.729
CYP2c19-sub 0.786
CYP2c9-inh 0.715
CYP2c9-sub 0.464
CYP2d6-inh 0.02
CYP2d6-sub 0.115
CYP3a4-inh 0.035
CYP3a4-sub 0.239
CL 12.08
T12 0.611
hERG 0.027
Ames 0.01
ROA 0.03
SkinSen 0.882
Carcinogencity 0.126
EI 0.994
Respiratory 0.345
NR-Aromatase 0.026
Antiviral No
Prediction 0.942222