Chemoinformaics analysis of RHEOCHRYSIN
Molecular Weight | 446.408 | nRot | 4 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 446.121 | nRing | 4 |
Solubility: LogS | -3.922 | nHRing | 1 |
Solubility: LogP | 1.725 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 59.4294 |
nHD | 5 | BPOL | 29.0146 |
QED | 0.358 |
Synth | 3.854 |
Natural Product Likeliness | 1.803 |
NR-PPAR-gamma | 0.795 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.464 |
Pgp-sub | 0.945 |
HIA | 0.903 |
CACO-2 | -5.868 |
MDCK | 0.0000174 |
BBB | 0.113 |
PPB | 0.794799 |
VDSS | 0.622 |
FU | 0.0534643 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.166 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.183 |
CYP3a4-inh | 0.136 |
CYP3a4-sub | 0.13 |
CL | 7.172 |
T12 | 0.177 |
hERG | 0.021 |
Ames | 0.891 |
ROA | 0.05 |
SkinSen | 0.028 |
Carcinogencity | 0.75 |
EI | 0.045 |
Respiratory | 0.034 |
NR-Aromatase | 0.315 |
Antiviral | Yes |
Prediction | 0.930284 |