Chemoinformaics analysis of Acidissiminin
Molecular Weight | 659.996 | nRot | 27 |
Heavy Atom Molecular Weight | 594.476 | nRig | 16 |
Exact Molecular Weight | 659.491 | nRing | 2 |
Solubility: LogS | -5.485 | nHRing | 0 |
Solubility: LogP | 11.097 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 65 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 43 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 119.46 |
nHD | 1 | BPOL | 70.9865 |
QED | 0.059 |
Synth | 3.298 |
Natural Product Likeliness | 0.426 |
NR-PPAR-gamma | 0.499 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.1 |
Pgp-sub | 0.003 |
HIA | 0.011 |
CACO-2 | -5.026 |
MDCK | 0.0000122 |
BBB | 0.007 |
PPB | 1.03445 |
VDSS | 3.265 |
FU | 0.0062781 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.359 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.113 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.371 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.476 |
CYP3a4-sub | 0.147 |
CL | 5.606 |
T12 | 0.021 |
hERG | 0.713 |
Ames | 0.025 |
ROA | 0.052 |
SkinSen | 0.969 |
Carcinogencity | 0.026 |
EI | 0.009 |
Respiratory | 0.751 |
NR-Aromatase | 0.298 |
Antiviral | Yes |
Prediction | 0.643028 |