Chemoinformaics analysis of RAPHANIN
Molecular Weight | 175.278 | nRot | 4 |
Heavy Atom Molecular Weight | 166.206 | nRig | 3 |
Exact Molecular Weight | 175.013 | nRing | 0 |
Solubility: LogS | -0.804 | nHRing | 0 |
Solubility: LogP | 1.292 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 23.7231 |
nHD | 0 | BPOL | 15.9569 |
QED | 0.28 |
Synth | 5.704 |
Natural Product Likeliness | 1.076 |
NR-PPAR-gamma | 0.474 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.015 |
CACO-2 | -4.419 |
MDCK | 0.0000833 |
BBB | 0.355 |
PPB | 0.0777086 |
VDSS | 0.991 |
FU | 0.869996 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.373 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.366 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.455 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.13 |
CL | 6.18 |
T12 | 0.842 |
hERG | 0.001 |
Ames | 0.65 |
ROA | 0.95 |
SkinSen | 0.83 |
Carcinogencity | 0.869 |
EI | 0.955 |
Respiratory | 0.975 |
NR-Aromatase | 0.687 |
Antiviral | No |
Prediction | 0.963477 |