Chemoinformaics analysis of bombaxquinone B
Molecular Weight | 288.299 | nRot | 3 |
Heavy Atom Molecular Weight | 272.171 | nRig | 13 |
Exact Molecular Weight | 288.1 | nRing | 2 |
Solubility: LogS | -3.828 | nHRing | 0 |
Solubility: LogP | 3.936 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 41.3987 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.596 |
Synth | 3.182 |
Natural Product Likeliness | 1.764 |
NR-PPAR-gamma | 0.774 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.025 |
CACO-2 | -4.928 |
MDCK | 0.0000081 |
BBB | 0.005 |
PPB | 0.956642 |
VDSS | 0.793 |
FU | 0.0511026 |
CYP1A2-inh | 0.906 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.139 |
CYP2c9-inh | 0.62 |
CYP2c9-sub | 0.685 |
CYP2d6-inh | 0.345 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.132 |
CL | 5.621 |
T12 | 0.603 |
hERG | 0.005 |
Ames | 0.48 |
ROA | 0.16 |
SkinSen | 0.84 |
Carcinogencity | 0.045 |
EI | 0.94 |
Respiratory | 0.701 |
NR-Aromatase | 0.802 |
Antiviral | Yes |
Prediction | 0.762389 |