Chemoinformaics analysis of RHEIDIN-B
Molecular Weight | 508.482 | nRot | 2 |
Heavy Atom Molecular Weight | 488.322 | nRig | 33 |
Exact Molecular Weight | 508.116 | nRing | 6 |
Solubility: LogS | -3.985 | nHRing | 0 |
Solubility: LogP | 6.996 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 69.8519 |
nHD | 5 | BPOL | 22.6681 |
QED | 0.136 |
Synth | 3.012 |
Natural Product Likeliness | 0.668 |
NR-PPAR-gamma | 0.595 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -6.151 |
MDCK | 0.00000508 |
BBB | 0.001 |
PPB | 0.94307 |
VDSS | 0.361 |
FU | 0.101684 |
CYP1A2-inh | 0.814 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.621 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.008 |
CL | 1.355 |
T12 | 0.484 |
hERG | 0.007 |
Ames | 0.402 |
ROA | 0.021 |
SkinSen | 0.936 |
Carcinogencity | 0.133 |
EI | 0.915 |
Respiratory | 0.246 |
NR-Aromatase | 0.043 |
Antiviral | Yes |
Prediction | 0.712634 |