Chemoinformaics analysis of Methyl 3-methyl-2-butenoate


Molecular Weight 114.144 nRot 1
Heavy Atom Molecular Weight 104.064 nRig 2
Exact Molecular Weight 114.068 nRing 0
Solubility: LogS -1.297 nHRing 0
Solubility: LogP 1.609 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 18.2919
nHD 0 BPOL 12.6361
QED 0.377
Synth 2.256
Natural Product Likeliness 1.331
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.023
HIA 0.005
CACO-2 -4.204
MDCK 0.0000227
BBB 0.998
PPB 0.252894
VDSS 0.851
FU 0.765531
CYP1A2-inh 0.8
CYP1A2-sub 0.816
CYP2c19-inh 0.714
CYP2c19-sub 0.89
CYP2c9-inh 0.249
CYP2c9-sub 0.267
CYP2d6-inh 0.022
CYP2d6-sub 0.443
CYP3a4-inh 0.025
CYP3a4-sub 0.315
CL 9.208
T12 0.855
hERG 0.008
Ames 0.008
ROA 0.035
SkinSen 0.923
Carcinogencity 0.182
EI 0.957
Respiratory 0.238
NR-Aromatase 0.017
Antiviral No
Prediction 0.945276