Chemoinformaics analysis of RABDOSIN
Molecular Weight | 328.408 | nRot | 1 |
Heavy Atom Molecular Weight | 304.216 | nRig | 18 |
Exact Molecular Weight | 328.167 | nRing | 3 |
Solubility: LogS | -4.006 | nHRing | 1 |
Solubility: LogP | 3.879 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 52.611 |
nHD | 2 | BPOL | 26.681 |
QED | 0.823 |
Synth | 3.013 |
Natural Product Likeliness | 1.289 |
NR-PPAR-gamma | 0.946 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.096 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.671 |
MDCK | 0.0000165 |
BBB | 0.311 |
PPB | 0.941749 |
VDSS | 1.508 |
FU | 0.0455318 |
CYP1A2-inh | 0.862 |
CYP1A2-sub | 0.848 |
CYP2c19-inh | 0.428 |
CYP2c19-sub | 0.391 |
CYP2c9-inh | 0.66 |
CYP2c9-sub | 0.852 |
CYP2d6-inh | 0.634 |
CYP2d6-sub | 0.498 |
CYP3a4-inh | 0.315 |
CYP3a4-sub | 0.237 |
CL | 2.432 |
T12 | 0.364 |
hERG | 0.018 |
Ames | 0.105 |
ROA | 0.267 |
SkinSen | 0.295 |
Carcinogencity | 0.651 |
EI | 0.042 |
Respiratory | 0.064 |
NR-Aromatase | 0.701 |
Antiviral | Yes |
Prediction | 0.682576 |