Chemoinformaics analysis of 2-Methylallyl 2-methylisocrotonate


Molecular Weight 154.209 nRot 3
Heavy Atom Molecular Weight 140.097 nRig 3
Exact Molecular Weight 154.099 nRing 0
Solubility: LogS -1.75 nHRing 0
Solubility: LogP 2.182 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 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 14 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 25.9691
nHD 0 BPOL 16.6489
QED 0.353
Synth 2.73
Natural Product Likeliness 1.491
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.264
MDCK 0.0000326
BBB 0.978
PPB 0.627242
VDSS 1.668
FU 0.595932
CYP1A2-inh 0.839
CYP1A2-sub 0.727
CYP2c19-inh 0.669
CYP2c19-sub 0.828
CYP2c9-inh 0.146
CYP2c9-sub 0.261
CYP2d6-inh 0.167
CYP2d6-sub 0.297
CYP3a4-inh 0.046
CYP3a4-sub 0.276
CL 10.853
T12 0.86
hERG 0.013
Ames 0.875
ROA 0.048
SkinSen 0.734
Carcinogencity 0.786
EI 0.993
Respiratory 0.695
NR-Aromatase 0.012
Antiviral No
Prediction 0.941672