Chemoinformaics analysis of RHEIDIN-A
Molecular Weight | 524.481 | nRot | 2 |
Heavy Atom Molecular Weight | 504.321 | nRig | 33 |
Exact Molecular Weight | 524.111 | nRing | 6 |
Solubility: LogS | -4.308 | nHRing | 0 |
Solubility: LogP | 6.686 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | 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 | 9 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 70.6539 |
nHD | 6 | BPOL | 22.6681 |
QED | 0.128 |
Synth | 3.126 |
Natural Product Likeliness | 0.816 |
NR-PPAR-gamma | 0.475 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 1 |
CACO-2 | -6.29 |
MDCK | 0.00000447 |
BBB | 0.001 |
PPB | 0.920409 |
VDSS | 0.426 |
FU | 0.133422 |
CYP1A2-inh | 0.839 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.033 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.005 |
CL | 2.202 |
T12 | 0.747 |
hERG | 0.005 |
Ames | 0.24 |
ROA | 0.019 |
SkinSen | 0.937 |
Carcinogencity | 0.034 |
EI | 0.912 |
Respiratory | 0.143 |
NR-Aromatase | 0.042 |
Antiviral | Yes |
Prediction | 0.733551 |