Chemoinformaics analysis of ISOPENNICLAVINE
Molecular Weight | 270.332 | nRot | 1 |
Heavy Atom Molecular Weight | 252.188 | nRig | 19 |
Exact Molecular Weight | 270.137 | nRing | 4 |
Solubility: LogS | -1.688 | nHRing | 2 |
Solubility: LogP | 1.127 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 42.5263 |
nHD | 3 | BPOL | 20.3377 |
QED | 0.728 |
Synth | 3.962 |
Natural Product Likeliness | 1.36 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.005 |
HIA | 0.024 |
CACO-2 | -4.755 |
MDCK | 0.0000123 |
BBB | 0.965 |
PPB | 0.482247 |
VDSS | 2.4 |
FU | 0.52215 |
CYP1A2-inh | 0.49 |
CYP1A2-sub | 0.686 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.501 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.563 |
CYP2d6-inh | 0.848 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.306 |
CL | 11.104 |
T12 | 0.788 |
hERG | 0.148 |
Ames | 0.338 |
ROA | 0.926 |
SkinSen | 0.153 |
Carcinogencity | 0.457 |
EI | 0.012 |
Respiratory | 0.962 |
NR-Aromatase | 0.23 |
Antiviral | Yes |
Prediction | 0.768901 |