Chemoinformaics analysis of 3-METHYLBUT-3-ENYL 3-METHYLBUTANOATE


Molecular Weight 170.252 nRot 5
Heavy Atom Molecular Weight 152.108 nRig 6
Exact Molecular Weight 170.131 nRing 0
Solubility: LogS 0.475 nHRing 0
Solubility: LogP -1.148 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 0.618
Synth 3.754
Natural Product Likeliness 2.217
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.157
HIA 0.728
CACO-2 -5.16
MDCK 0.000181833
BBB 0.344
PPB 0.110871
VDSS 0.672
FU 0.821317
CYP1A2-inh 0.005
CYP1A2-sub 0.543
CYP2c19-inh 0.005
CYP2c19-sub 0.603
CYP2c9-inh 0.001
CYP2c9-sub 0.023
CYP2d6-inh 0.002
CYP2d6-sub 0.158
CYP3a4-inh 0.007
CYP3a4-sub 0.146
CL 2.175
T12 0.334
hERG 0.036
Ames 0.368
ROA 0.106
SkinSen 0.094
Carcinogencity 0.046
EI 0.024
Respiratory 0.017
NR-Aromatase 0.014
Antiviral No
Prediction 0.940017