Chemoinformaics analysis of MANSONONE F
Molecular Weight | 240.258 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 240.079 | nRing | 3 |
Solubility: LogS | -4.815 | nHRing | 1 |
Solubility: LogP | 3.192 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 35.4575 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.655 |
Synth | 3.259 |
Natural Product Likeliness | 1.809 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.735 |
MDCK | 0.0000246 |
BBB | 0.13 |
PPB | 0.874209 |
VDSS | 1.046 |
FU | 0.0720438 |
CYP1A2-inh | 0.981 |
CYP1A2-sub | 0.751 |
CYP2c19-inh | 0.821 |
CYP2c19-sub | 0.106 |
CYP2c9-inh | 0.799 |
CYP2c9-sub | 0.289 |
CYP2d6-inh | 0.76 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.79 |
CYP3a4-sub | 0.173 |
CL | 2.573 |
T12 | 0.134 |
hERG | 0.082 |
Ames | 0.951 |
ROA | 0.789 |
SkinSen | 0.68 |
Carcinogencity | 0.968 |
EI | 0.937 |
Respiratory | 0.638 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.655453 |