Chemoinformaics analysis of 2-Pentadecanone - 6,10,14-trimethyl
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 |