Chemoinformaics analysis of FICUSEPTINE A
Molecular Weight | 455.507 | nRot | 5 |
Heavy Atom Molecular Weight | 426.275 | nRig | 25 |
Exact Molecular Weight | 455.194 | nRing | 5 |
Solubility: LogS | -2.26 | nHRing | 2 |
Solubility: LogP | 2.18 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 67.801 |
nHD | 1 | BPOL | 39.781 |
QED | 0.353 |
Synth | 4.162 |
Natural Product Likeliness | 1.595 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 1 |
HIA | 0.573 |
CACO-2 | -5.685 |
MDCK | 0.0000369 |
BBB | 0.167 |
PPB | 0.667101 |
VDSS | 1.508 |
FU | 0.35145 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.722 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.702 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.935 |
CL | 8.038 |
T12 | 0.9 |
hERG | 0.034 |
Ames | 0.129 |
ROA | 0.716 |
SkinSen | 0.245 |
Carcinogencity | 0.014 |
EI | 0.018 |
Respiratory | 0.799 |
NR-Aromatase | 0.252 |
Antiviral | Yes |
Prediction | 0.76794 |