Chemoinformaics analysis of Decylcyclopentane
Molecular Weight | 210.405 | nRot | 9 |
Heavy Atom Molecular Weight | 180.165 | nRig | 0 |
Exact Molecular Weight | 210.235 | nRing | 1 |
Solubility: LogS | -1.169 | nHRing | 0 |
Solubility: LogP | 1.75 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 45.0538 |
nHD | 0 | BPOL | 30.0962 |
QED | 0.571 |
Synth | 2.567 |
Natural Product Likeliness | 1.803 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.063 |
HIA | 0.004 |
CACO-2 | -4.143 |
MDCK | 0.0000281 |
BBB | 0.981 |
PPB | 0.338139 |
VDSS | 1.176 |
FU | 0.604025 |
CYP1A2-inh | 0.382 |
CYP1A2-sub | 0.771 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.649 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.358 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.203 |
CL | 9.376 |
T12 | 0.775 |
hERG | 0.019 |
Ames | 0.007 |
ROA | 0.034 |
SkinSen | 0.393 |
Carcinogencity | 0.254 |
EI | 0.992 |
Respiratory | 0.092 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.72408 |