Chemoinformaics analysis of ACANTHOSPERMAL B
Molecular Weight | 420.458 | nRot | 6 |
Heavy Atom Molecular Weight | 392.234 | nRig | 19 |
Exact Molecular Weight | 420.178 | nRing | 2 |
Solubility: LogS | -2.691 | nHRing | 1 |
Solubility: LogP | 1.099 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 61.8262 |
nHD | 1 | BPOL | 36.7698 |
QED | 0.227 |
Synth | 5.14 |
Natural Product Likeliness | 2.977 |
NR-PPAR-gamma | 0.897 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0 |
HIA | 0.952 |
CACO-2 | -4.883 |
MDCK | 0.0000316 |
BBB | 0.735 |
PPB | 0.545352 |
VDSS | 0.778 |
FU | 0.47508 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.049 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.403 |
CYP3a4-sub | 0.174 |
CL | 2.827 |
T12 | 0.512 |
hERG | 0.011 |
Ames | 0.091 |
ROA | 0.826 |
SkinSen | 0.429 |
Carcinogencity | 0.413 |
EI | 0.043 |
Respiratory | 0.961 |
NR-Aromatase | 0.412 |
Antiviral | Yes |
Prediction | 0.666657 |