Chemoinformaics analysis of Amaroswerin
Molecular Weight | 602.545 | nRot | 7 |
Heavy Atom Molecular Weight | 572.305 | nRig | 32 |
Exact Molecular Weight | 602.164 | nRing | 5 |
Solubility: LogS | -3.236 | nHRing | 3 |
Solubility: LogP | 1.515 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 79.6618 |
nHD | 7 | BPOL | 40.5122 |
QED | 0.166 |
Synth | 5.109 |
Natural Product Likeliness | 2.396 |
NR-PPAR-gamma | 0.031 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.014 |
HIA | 0.815 |
CACO-2 | -6.397 |
MDCK | 0.000036 |
BBB | 0.083 |
PPB | 0.879971 |
VDSS | 0.622 |
FU | 0.0984129 |
CYP1A2-inh | 0.081 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.298 |
CYP2d6-inh | 0.678 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.826 |
CYP3a4-sub | 0.109 |
CL | 1.781 |
T12 | 0.855 |
hERG | 0.35 |
Ames | 0.072 |
ROA | 0.015 |
SkinSen | 0.097 |
Carcinogencity | 0.258 |
EI | 0.096 |
Respiratory | 0.05 |
NR-Aromatase | 0.117 |
Antiviral | Yes |
Prediction | 0.839377 |