Chemoinformaics analysis of Aciculatin
Molecular Weight | 414.41 | nRot | 3 |
Heavy Atom Molecular Weight | 392.234 | nRig | 24 |
Exact Molecular Weight | 414.131 | nRing | 4 |
Solubility: LogS | -4.122 | nHRing | 2 |
Solubility: LogP | 3.016 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 57.8254 |
nHD | 4 | BPOL | 28.1466 |
QED | 0.514 |
Synth | 3.927 |
Natural Product Likeliness | 2.023 |
NR-PPAR-gamma | 0.955 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.95 |
HIA | 0.538 |
CACO-2 | -5.197 |
MDCK | 0.00000772 |
BBB | 0.014 |
PPB | 0.911164 |
VDSS | 0.942 |
FU | 0.0862969 |
CYP1A2-inh | 0.239 |
CYP1A2-sub | 0.744 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.13 |
CYP2c9-inh | 0.312 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.378 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.167 |
CL | 8.921 |
T12 | 0.362 |
hERG | 0.032 |
Ames | 0.708 |
ROA | 0.467 |
SkinSen | 0.354 |
Carcinogencity | 0.43 |
EI | 0.109 |
Respiratory | 0.328 |
NR-Aromatase | 0.951 |
Antiviral | Yes |
Prediction | 0.881466 |