Chemoinformaics analysis of Indigoferabietone
Molecular Weight | 386.488 | nRot | 3 |
Heavy Atom Molecular Weight | 356.248 | nRig | 18 |
Exact Molecular Weight | 386.209 | nRing | 3 |
Solubility: LogS | -3.872 | nHRing | 0 |
Solubility: LogP | 4.863 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | 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 | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 62.4238 |
nHD | 0 | BPOL | 36.1722 |
QED | 0.427 |
Synth | 4.356 |
Natural Product Likeliness | 2.185 |
NR-PPAR-gamma | 0.65 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.075 |
Pgp-sub | 0.001 |
HIA | 0.028 |
CACO-2 | -4.768 |
MDCK | 0.0000209 |
BBB | 0.124 |
PPB | 0.940687 |
VDSS | 2.249 |
FU | 0.0696579 |
CYP1A2-inh | 0.114 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.434 |
CYP2c19-sub | 0.891 |
CYP2c9-inh | 0.849 |
CYP2c9-sub | 0.945 |
CYP2d6-inh | 0.065 |
CYP2d6-sub | 0.235 |
CYP3a4-inh | 0.367 |
CYP3a4-sub | 0.72 |
CL | 1.638 |
T12 | 0.218 |
hERG | 0.001 |
Ames | 0.092 |
ROA | 0.89 |
SkinSen | 0.147 |
Carcinogencity | 0.076 |
EI | 0.838 |
Respiratory | 0.95 |
NR-Aromatase | 0.959 |
Antiviral | Yes |
Prediction | 0.552211 |