Chemoinformaics analysis of 3-Methylpentyl 2-methylprop-2-enoate


Molecular Weight 170.252 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 2
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS -3.319 nHRing 0
Solubility: LogP 3.611 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 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 18 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 30.3063
nHD 0 BPOL 20.6617
QED 0.468
Synth 2.766
Natural Product Likeliness 1.009
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.322
MDCK 0.000027
BBB 0.475
PPB 0.82693
VDSS 0.972
FU 0.227887
CYP1A2-inh 0.957
CYP1A2-sub 0.792
CYP2c19-inh 0.716
CYP2c19-sub 0.693
CYP2c9-inh 0.703
CYP2c9-sub 0.176
CYP2d6-inh 0.109
CYP2d6-sub 0.137
CYP3a4-inh 0.065
CYP3a4-sub 0.23
CL 12.01
T12 0.511
hERG 0.035
Ames 0.007
ROA 0.019
SkinSen 0.929
Carcinogencity 0.151
EI 0.993
Respiratory 0.607
NR-Aromatase 0.055
Antiviral No
Prediction 0.948017