Chemoinformaics analysis of 2-Methyl-3-pentanone


Molecular Weight 100.161 nRot 2
Heavy Atom Molecular Weight 88.065 nRig 5
Exact Molecular Weight 100.089 nRing 0
Solubility: LogS -4.659 nHRing 0
Solubility: LogP 4.764 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 1 No. of Arom Bond 0
nHA 1 APOL 18.8235
nHD 0 BPOL 12.9065
QED 0.586
Synth 1.78
Natural Product Likeliness -0.217
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.018
HIA 0.002
CACO-2 -4.346
MDCK 0.0000159
BBB 0.433
PPB 0.969588
VDSS 2.53
FU 0.0244362
CYP1A2-inh 0.979
CYP1A2-sub 0.662
CYP2c19-inh 0.839
CYP2c19-sub 0.123
CYP2c9-inh 0.719
CYP2c9-sub 0.801
CYP2d6-inh 0.057
CYP2d6-sub 0.211
CYP3a4-inh 0.098
CYP3a4-sub 0.213
CL 7.91
T12 0.42
hERG 0.131
Ames 0.026
ROA 0.395
SkinSen 0.639
Carcinogencity 0.361
EI 0.993
Respiratory 0.907
NR-Aromatase 0.012
Antiviral No
Prediction 0.956833