Chemoinformaics analysis of Amarasterone A
Molecular Weight | 719.693 | nRot | 5 |
Heavy Atom Molecular Weight | 678.365 | nRig | 36 |
Exact Molecular Weight | 719.243 | nRing | 5 |
Solubility: LogS | -3.026 | nHRing | 3 |
Solubility: LogP | 1.044 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 16 | No. of Arom Bond | 6 |
nHA | 17 | APOL | 98.0505 |
nHD | 2 | BPOL | 60.4995 |
QED | 0.303 |
Synth | 7.499 |
Natural Product Likeliness | 2.205 |
NR-PPAR-gamma | 0.358 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.715 |
HIA | 0.905 |
CACO-2 | -5.35 |
MDCK | 0.000159671 |
BBB | 0.071 |
PPB | 0.286408 |
VDSS | 0.581 |
FU | 0.499266 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.163 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.336 |
CYP3a4-sub | 0.35 |
CL | 2.799 |
T12 | 0.008 |
hERG | 0.003 |
Ames | 0.038 |
ROA | 0.999 |
SkinSen | 0.013 |
Carcinogencity | 0.107 |
EI | 0.012 |
Respiratory | 0.062 |
NR-Aromatase | 0.13 |
Antiviral | Yes |
Prediction | 0.856635 |