Chemoinformaics analysis of 5-Methylheptan-3-one


Molecular Weight 128.215 nRot 4
Heavy Atom Molecular Weight 112.087 nRig 0
Exact Molecular Weight 128.12 nRing 0
Solubility: LogS -3.605 nHRing 0
Solubility: LogP 4.5 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 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 24.8307
nHD 0 BPOL 16.9193
QED 0.541
Synth 2.205
Natural Product Likeliness 0.98
NR-PPAR-gamma 0.176
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.185
HIA 0.004
CACO-2 -4.421
MDCK 0.0000196
BBB 0.764
PPB 0.949618
VDSS 1.202
FU 0.0451456
CYP1A2-inh 0.869
CYP1A2-sub 0.458
CYP2c19-inh 0.481
CYP2c19-sub 0.227
CYP2c9-inh 0.312
CYP2c9-sub 0.941
CYP2d6-inh 0.02
CYP2d6-sub 0.138
CYP3a4-inh 0.071
CYP3a4-sub 0.093
CL 7.577
T12 0.329
hERG 0.073
Ames 0.009
ROA 0.024
SkinSen 0.812
Carcinogencity 0.053
EI 0.979
Respiratory 0.367
NR-Aromatase 0.013
Antiviral No
Prediction 0.956514