Chemoinformaics analysis of Corniculatusin
Molecular Weight | 332.264 | nRot | 2 |
Heavy Atom Molecular Weight | 320.168 | nRig | 18 |
Exact Molecular Weight | 332.053 | nRing | 3 |
Solubility: LogS | -3.862 | nHRing | 1 |
Solubility: LogP | 2.034 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | 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 | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 41.1375 |
nHD | 5 | BPOL | 16.3785 |
QED | 0.449 |
Synth | 2.712 |
Natural Product Likeliness | 1.829 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.002 |
HIA | 0.046 |
CACO-2 | -5.277 |
MDCK | 0.0000096 |
BBB | 0.004 |
PPB | 0.943053 |
VDSS | 0.628 |
FU | 0.124021 |
CYP1A2-inh | 0.913 |
CYP1A2-sub | 0.493 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0.611 |
CYP2c9-sub | 0.472 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.16 |
CYP3a4-sub | 0.051 |
CL | 8.174 |
T12 | 0.925 |
hERG | 0.051 |
Ames | 0.76 |
ROA | 0.086 |
SkinSen | 0.884 |
Carcinogencity | 0.055 |
EI | 0.921 |
Respiratory | 0.076 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.862991 |