Chemoinformaics analysis of cordifoline
Molecular Weight | 586.55 | nRot | 8 |
Heavy Atom Molecular Weight | 556.31 | nRig | 31 |
Exact Molecular Weight | 586.18 | nRing | 5 |
Solubility: LogS | -2.684 | nHRing | 4 |
Solubility: LogP | 0.745 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 13 |
No. of Oxygen atom | 12 | No. of Arom Bond | 15 |
nHA | 12 | APOL | 78.5878 |
nHD | 7 | BPOL | 40.4862 |
QED | 0.146 |
Synth | 5.105 |
Natural Product Likeliness | 1.479 |
NR-PPAR-gamma | 0.141 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.924 |
HIA | 0.82 |
CACO-2 | -6.302 |
MDCK | 0.00000508 |
BBB | 0.136 |
PPB | 0.858125 |
VDSS | 0.434 |
FU | 0.189709 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.604 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.028 |
CL | 1.288 |
T12 | 0.839 |
hERG | 0.065 |
Ames | 0.541 |
ROA | 0.392 |
SkinSen | 0.038 |
Carcinogencity | 0.368 |
EI | 0.01 |
Respiratory | 0.939 |
NR-Aromatase | 0.21 |
Antiviral | Yes |
Prediction | 0.830067 |