Chemoinformaics analysis of ROSMADIAL
Molecular Weight | 344.407 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 344.162 | nRing | 3 |
Solubility: LogS | -3.941 | nHRing | 1 |
Solubility: LogP | 3.589 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 53.413 |
nHD | 1 | BPOL | 28.417 |
QED | 0.515 |
Synth | 4.663 |
Natural Product Likeliness | 2.302 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.048 |
CACO-2 | -4.721 |
MDCK | 0.0000254 |
BBB | 0.67 |
PPB | 0.758681 |
VDSS | 1.868 |
FU | 0.0608195 |
CYP1A2-inh | 0.204 |
CYP1A2-sub | 0.676 |
CYP2c19-inh | 0.158 |
CYP2c19-sub | 0.771 |
CYP2c9-inh | 0.276 |
CYP2c9-sub | 0.897 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.235 |
CYP3a4-inh | 0.318 |
CYP3a4-sub | 0.321 |
CL | 2.231 |
T12 | 0.2 |
hERG | 0.001 |
Ames | 0.345 |
ROA | 0.742 |
SkinSen | 0.503 |
Carcinogencity | 0.285 |
EI | 0.893 |
Respiratory | 0.944 |
NR-Aromatase | 0.94 |
Antiviral | No |
Prediction | 0.653901 |