Chemoinformaics analysis of Cordifolide A
Molecular Weight | 598.667 | nRot | 7 |
Heavy Atom Molecular Weight | 560.363 | nRig | 32 |
Exact Molecular Weight | 598.208 | nRing | 6 |
Solubility: LogS | -2.654 | nHRing | 4 |
Solubility: LogP | 0.611 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 12 | No. of Arom Bond | 5 |
nHA | 13 | APOL | 84.6221 |
nHD | 5 | BPOL | 50.9979 |
QED | 0.213 |
Synth | 5.633 |
Natural Product Likeliness | 2.814 |
NR-PPAR-gamma | 0.956 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.249 |
Pgp-sub | 0.987 |
HIA | 0.79 |
CACO-2 | -5.791 |
MDCK | 0.0000716 |
BBB | 0.086 |
PPB | 0.726134 |
VDSS | 0.647 |
FU | 0.327478 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.335 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.218 |
CL | 1.934 |
T12 | 0.106 |
hERG | 0.011 |
Ames | 0.087 |
ROA | 0.933 |
SkinSen | 0.016 |
Carcinogencity | 0.545 |
EI | 0.005 |
Respiratory | 0.849 |
NR-Aromatase | 0.811 |
Antiviral | Yes |
Prediction | 0.752703 |