Chemoinformaics analysis of Holacine
Molecular Weight | 416.65 | nRot | 1 |
Heavy Atom Molecular Weight | 372.298 | nRig | 24 |
Exact Molecular Weight | 416.34 | nRing | 5 |
Solubility: LogS | -4.288 | nHRing | 1 |
Solubility: LogP | 3.21 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 76.5629 |
nHD | 2 | BPOL | 47.5611 |
QED | 0.681 |
Synth | 5.653 |
Natural Product Likeliness | 1.908 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.89 |
Pgp-sub | 0.729 |
HIA | 0.558 |
CACO-2 | -5.373 |
MDCK | 0.00000488 |
BBB | 0.711 |
PPB | 0.564612 |
VDSS | 1.92 |
FU | 0.455532 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.528 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.313 |
CYP3a4-sub | 0.902 |
CL | 9.357 |
T12 | 0.198 |
hERG | 0.671 |
Ames | 0.005 |
ROA | 0.467 |
SkinSen | 0.047 |
Carcinogencity | 0.627 |
EI | 0.014 |
Respiratory | 0.991 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.631777 |