Chemoinformaics analysis of 2,4-Dimethyl-3-pentanone


Molecular Weight 114.188 nRot 2
Heavy Atom Molecular Weight 100.076 nRig 1
Exact Molecular Weight 114.104 nRing 0
Solubility: LogS -0.738 nHRing 0
Solubility: LogP 1.904 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.8271
nHD 0 BPOL 14.9129
QED 0.535
Synth 2.245
Natural Product Likeliness 0.303
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.015
CACO-2 -4.263
MDCK 0.0000271
BBB 0.992
PPB 0.694164
VDSS 1.72
FU 0.392335
CYP1A2-inh 0.371
CYP1A2-sub 0.839
CYP2c19-inh 0.051
CYP2c19-sub 0.942
CYP2c9-inh 0.037
CYP2c9-sub 0.229
CYP2d6-inh 0.013
CYP2d6-sub 0.469
CYP3a4-inh 0.017
CYP3a4-sub 0.365
CL 6.642
T12 0.734
hERG 0.011
Ames 0.208
ROA 0.069
SkinSen 0.159
Carcinogencity 0.074
EI 0.968
Respiratory 0.346
NR-Aromatase 0.002
Antiviral No
Prediction 0.95604