Chemoinformaics analysis of Angustone B
Molecular Weight | 420.461 | nRot | 3 |
Heavy Atom Molecular Weight | 396.269 | nRig | 24 |
Exact Molecular Weight | 420.157 | nRing | 4 |
Solubility: LogS | -2.616 | nHRing | 2 |
Solubility: LogP | 6.251 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 62.565 |
nHD | 3 | BPOL | 28.417 |
QED | 0.499 |
Synth | 3.29 |
Natural Product Likeliness | 2.546 |
NR-PPAR-gamma | 0.984 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.615 |
Pgp-sub | 0.006 |
HIA | 0.06 |
CACO-2 | -4.845 |
MDCK | 0.000019 |
BBB | 0.003 |
PPB | 0.990693 |
VDSS | 0.585 |
FU | 0.0371851 |
CYP1A2-inh | 0.621 |
CYP1A2-sub | 0.267 |
CYP2c19-inh | 0.882 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.894 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.861 |
CYP2d6-sub | 0.319 |
CYP3a4-inh | 0.271 |
CYP3a4-sub | 0.114 |
CL | 2.753 |
T12 | 0.159 |
hERG | 0.047 |
Ames | 0.017 |
ROA | 0.713 |
SkinSen | 0.925 |
Carcinogencity | 0.621 |
EI | 0.261 |
Respiratory | 0.445 |
NR-Aromatase | 0.879 |
Antiviral | Yes |
Prediction | 0.674556 |