Chemoinformaics analysis of Protosappanin C
Molecular Weight | 302.282 | nRot | 1 |
Heavy Atom Molecular Weight | 288.17 | nRig | 19 |
Exact Molecular Weight | 302.079 | nRing | 3 |
Solubility: LogS | -2.97 | nHRing | 1 |
Solubility: LogP | 1.384 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 40.8671 |
nHD | 4 | BPOL | 16.6489 |
QED | 0.468 |
Synth | 3.502 |
Natural Product Likeliness | 1.895 |
NR-PPAR-gamma | 0.88 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.655 |
HIA | 0.031 |
CACO-2 | -5.119 |
MDCK | 0.0000108 |
BBB | 0.012 |
PPB | 0.781572 |
VDSS | 1.023 |
FU | 0.0861933 |
CYP1A2-inh | 0.828 |
CYP1A2-sub | 0.273 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.805 |
CYP2d6-inh | 0.662 |
CYP2d6-sub | 0.317 |
CYP3a4-inh | 0.836 |
CYP3a4-sub | 0.154 |
CL | 15.152 |
T12 | 0.806 |
hERG | 0.085 |
Ames | 0.747 |
ROA | 0.074 |
SkinSen | 0.946 |
Carcinogencity | 0.075 |
EI | 0.938 |
Respiratory | 0.183 |
NR-Aromatase | 0.892 |
Antiviral | Yes |
Prediction | 0.842968 |