Chemoinformaics analysis of combretanone D
Molecular Weight | 456.711 | nRot | 4 |
Heavy Atom Molecular Weight | 408.327 | nRig | 24 |
Exact Molecular Weight | 456.36 | nRing | 5 |
Solubility: LogS | -5.051 | nHRing | 0 |
Solubility: LogP | 5.033 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 84.5121 |
nHD | 2 | BPOL | 49.0219 |
QED | 0.487 |
Synth | 5.83 |
Natural Product Likeliness | 3.679 |
NR-PPAR-gamma | 0.242 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.267 |
Pgp-sub | 0.008 |
HIA | 0.042 |
CACO-2 | -5.011 |
MDCK | 0.0000181 |
BBB | 0.921 |
PPB | 0.98474 |
VDSS | 1.163 |
FU | 0.0236033 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.643 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.14 |
CYP2c9-sub | 0.761 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.217 |
CYP3a4-inh | 0.61 |
CYP3a4-sub | 0.553 |
CL | 17.577 |
T12 | 0.053 |
hERG | 0.021 |
Ames | 0.04 |
ROA | 0.399 |
SkinSen | 0.045 |
Carcinogencity | 0.059 |
EI | 0.026 |
Respiratory | 0.962 |
NR-Aromatase | 0.695 |
Antiviral | Yes |
Prediction | 0.574706 |