Chemoinformaics analysis of 6,10,14-TRIMETHYL-PENTADECAN-2-ONE


Molecular Weight 268.485 nRot 12
Heavy Atom Molecular Weight 232.197 nRig 1
Exact Molecular Weight 268.277 nRing 0
Solubility: LogS -6.454 nHRing 0
Solubility: LogP 6.477 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 54.8665
nHD 0 BPOL 36.9835
QED 0.423
Synth 3.005
Natural Product Likeliness 0.798
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.278
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.535
MDCK 0.00000997
BBB 0.634
PPB 0.982548
VDSS 1.556
FU 0.0215875
CYP1A2-inh 0.318
CYP1A2-sub 0.208
CYP2c19-inh 0.356
CYP2c19-sub 0.665
CYP2c9-inh 0.438
CYP2c9-sub 0.96
CYP2d6-inh 0.052
CYP2d6-sub 0.075
CYP3a4-inh 0.135
CYP3a4-sub 0.132
CL 6.822
T12 0.136
hERG 0.032
Ames 0.003
ROA 0.009
SkinSen 0.923
Carcinogencity 0.039
EI 0.926
Respiratory 0.366
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.671724