Chemoinformaics analysis of 3-METHYLCYCLOPENTADECANONE
Molecular Weight | 238.415 | nRot | 0 |
Heavy Atom Molecular Weight | 208.175 | nRig | 16 |
Exact Molecular Weight | 238.23 | nRing | 1 |
Solubility: LogS | -5.281 | nHRing | 0 |
Solubility: LogP | 5.663 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 47.5258 |
nHD | 0 | BPOL | 30.9642 |
QED | 0.561 |
Synth | 2.783 |
Natural Product Likeliness | 0.504 |
NR-PPAR-gamma | 0.936 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.054 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.752 |
MDCK | 0.0000118 |
BBB | 0.934 |
PPB | 0.966654 |
VDSS | 1.328 |
FU | 0.0170336 |
CYP1A2-inh | 0.388 |
CYP1A2-sub | 0.21 |
CYP2c19-inh | 0.394 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.252 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.179 |
CYP3a4-sub | 0.061 |
CL | 5.621 |
T12 | 0.312 |
hERG | 0.08 |
Ames | 0.014 |
ROA | 0.02 |
SkinSen | 0.935 |
Carcinogencity | 0.072 |
EI | 0.968 |
Respiratory | 0.88 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.730466 |