Chemoinformaics analysis of Roxburghine
Molecular Weight | 492.623 | nRot | 1 |
Heavy Atom Molecular Weight | 460.367 | nRig | 40 |
Exact Molecular Weight | 492.253 | nRing | 8 |
Solubility: LogS | -5.015 | nHRing | 6 |
Solubility: LogP | 4.777 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 2 | No. of Arom Bond | 20 |
nHA | 4 | APOL | 79.1114 |
nHD | 2 | BPOL | 39.2666 |
QED | 0.366 |
Synth | 4.264 |
Natural Product Likeliness | 0.67 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.177 |
HIA | 0.004 |
CACO-2 | -5.579 |
MDCK | 0.0000146 |
BBB | 0.965 |
PPB | 0.95631 |
VDSS | 2.452 |
FU | 0.0252107 |
CYP1A2-inh | 0.175 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.77 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.348 |
CYP2c9-sub | 0.829 |
CYP2d6-inh | 0.944 |
CYP2d6-sub | 0.908 |
CYP3a4-inh | 0.827 |
CYP3a4-sub | 0.93 |
CL | 5.022 |
T12 | 0.169 |
hERG | 0.963 |
Ames | 0.035 |
ROA | 0.987 |
SkinSen | 0.119 |
Carcinogencity | 0.705 |
EI | 0.009 |
Respiratory | 0.99 |
NR-Aromatase | 0.492 |
Antiviral | Yes |
Prediction | 0.669667 |