Chemoinformaics analysis of Holantosine-B
Molecular Weight | 475.67 | nRot | 3 |
Heavy Atom Molecular Weight | 430.31 | nRig | 32 |
Exact Molecular Weight | 475.33 | nRing | 7 |
Solubility: LogS | -3.951 | nHRing | 3 |
Solubility: LogP | 3.161 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 81.8757 |
nHD | 1 | BPOL | 53.2543 |
QED | 0.611 |
Synth | 6.88 |
Natural Product Likeliness | 2.955 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.462 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.956 |
MDCK | 0.0000661 |
BBB | 0.306 |
PPB | 0.92113 |
VDSS | 1.133 |
FU | 0.0296374 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.961 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.82 |
CYP3a4-inh | 0.375 |
CYP3a4-sub | 0.811 |
CL | 23.955 |
T12 | 0.038 |
hERG | 0.726 |
Ames | 0.034 |
ROA | 0.777 |
SkinSen | 0.638 |
Carcinogencity | 0.435 |
EI | 0.006 |
Respiratory | 0.96 |
NR-Aromatase | 0.786 |
Antiviral | Yes |
Prediction | 0.811601 |