Chemoinformaics analysis of Vitexilactone
Molecular Weight | 378.509 | nRot | 4 |
Heavy Atom Molecular Weight | 344.237 | nRig | 17 |
Exact Molecular Weight | 378.241 | nRing | 3 |
Solubility: LogS | -4.754 | nHRing | 1 |
Solubility: LogP | 4.028 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 63.421 |
nHD | 1 | BPOL | 39.317 |
QED | 0.757 |
Synth | 4.683 |
Natural Product Likeliness | 2.805 |
NR-PPAR-gamma | 0.059 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.054 |
Pgp-sub | 0.001 |
HIA | 0.031 |
CACO-2 | -4.781 |
MDCK | 0.0000219 |
BBB | 0.713 |
PPB | 0.960605 |
VDSS | 1.473 |
FU | 0.0618074 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.626 |
CYP2c9-inh | 0.254 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.697 |
CYP3a4-inh | 0.247 |
CYP3a4-sub | 0.302 |
CL | 11.932 |
T12 | 0.262 |
hERG | 0.032 |
Ames | 0.015 |
ROA | 0.881 |
SkinSen | 0.075 |
Carcinogencity | 0.082 |
EI | 0.015 |
Respiratory | 0.803 |
NR-Aromatase | 0.747 |
Antiviral | Yes |
Prediction | 0.624905 |