Chemoinformaics analysis of OCTACOS-1-ENE
Molecular Weight | 392.756 | nRot | 25 |
Heavy Atom Molecular Weight | 336.308 | nRig | 21 |
Exact Molecular Weight | 392.438 | nRing | 0 |
Solubility: LogS | -4.168 | nHRing | 0 |
Solubility: LogP | 4.353 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 84.1004 |
nHD | 0 | BPOL | 56.1796 |
QED | 0.741 |
Synth | 4.463 |
Natural Product Likeliness | 2.566 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.739 |
MDCK | 0.0000121 |
BBB | 0.863 |
PPB | 0.690879 |
VDSS | 1.135 |
FU | 0.209749 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.629 |
CYP2c19-inh | 0.176 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.575 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.331 |
CYP3a4-sub | 0.559 |
CL | 18.179 |
T12 | 0.063 |
hERG | 0.059 |
Ames | 0.01 |
ROA | 0.448 |
SkinSen | 0.029 |
Carcinogencity | 0.265 |
EI | 0.006 |
Respiratory | 0.969 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.6723 |