Chemoinformaics analysis of 11-Methyl-4-dodecanone


Molecular Weight 198.35 nRot 9
Heavy Atom Molecular Weight 172.142 nRig 1
Exact Molecular Weight 198.198 nRing 0
Solubility: LogS -4.027 nHRing 0
Solubility: LogP 4.319 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 39.8486
nHD 0 BPOL 26.9514
QED 0.503
Synth 1.933
Natural Product Likeliness 0.944
NR-PPAR-gamma 0.832
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.417
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.433
MDCK 0.0000136
BBB 0.989
PPB 0.942093
VDSS 1.077
FU 0.0317698
CYP1A2-inh 0.65
CYP1A2-sub 0.579
CYP2c19-inh 0.428
CYP2c19-sub 0.427
CYP2c9-inh 0.508
CYP2c9-sub 0.961
CYP2d6-inh 0.011
CYP2d6-sub 0.137
CYP3a4-inh 0.077
CYP3a4-sub 0.119
CL 8.129
T12 0.794
hERG 0.036
Ames 0.008
ROA 0.047
SkinSen 0.378
Carcinogencity 0.044
EI 0.974
Respiratory 0.627
NR-Aromatase 0.022
Antiviral Yes
Prediction 0.754385