Chemoinformaics analysis of 5,9-DIMETHYL-2-DECANONE


Molecular Weight 184.323 nRot 7
Heavy Atom Molecular Weight 160.131 nRig 1
Exact Molecular Weight 184.183 nRing 0
Solubility: LogS -4.161 nHRing 0
Solubility: LogP 3.974 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 36.845
nHD 0 BPOL 24.945
QED 0.588
Synth 2.571
Natural Product Likeliness 1.225
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.008
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.337
MDCK 0.0000198
BBB 0.96
PPB 0.950357
VDSS 1.072
FU 0.037756
CYP1A2-inh 0.722
CYP1A2-sub 0.704
CYP2c19-inh 0.384
CYP2c19-sub 0.884
CYP2c9-inh 0.604
CYP2c9-sub 0.958
CYP2d6-inh 0.012
CYP2d6-sub 0.246
CYP3a4-inh 0.037
CYP3a4-sub 0.18
CL 7.907
T12 0.493
hERG 0.022
Ames 0.004
ROA 0.018
SkinSen 0.544
Carcinogencity 0.063
EI 0.971
Respiratory 0.052
NR-Aromatase 0.004
Antiviral No
Prediction 0.547967