Chemoinformaics analysis of 3-METHYL-3-BUTEN-2-ONE


Molecular Weight 84.118 nRot 1
Heavy Atom Molecular Weight 76.054 nRig 2
Exact Molecular Weight 84.0575 nRing 0
Solubility: LogS -0.294 nHRing 0
Solubility: LogP 0.739 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 14 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 14.4863
nHD 0 BPOL 8.89366
QED 0.435
Synth 2.352
Natural Product Likeliness 0.599
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.262
MDCK 0.0000448
BBB 0.944
PPB 0.556338
VDSS 1.265
FU 0.635432
CYP1A2-inh 0.758
CYP1A2-sub 0.845
CYP2c19-inh 0.172
CYP2c19-sub 0.78
CYP2c9-inh 0.035
CYP2c9-sub 0.27
CYP2d6-inh 0.011
CYP2d6-sub 0.436
CYP3a4-inh 0.007
CYP3a4-sub 0.282
CL 7.564
T12 0.812
hERG 0.019
Ames 0.056
ROA 0.925
SkinSen 0.907
Carcinogencity 0.402
EI 0.993
Respiratory 0.419
NR-Aromatase 0.03
Antiviral No
Prediction 0.954861