Chemoinformaics analysis of RHEIDIN-C
Molecular Weight | 538.508 | nRot | 3 |
Heavy Atom Molecular Weight | 516.332 | nRig | 33 |
Exact Molecular Weight | 538.126 | nRing | 6 |
Solubility: LogS | -3.892 | nHRing | 0 |
Solubility: LogP | 7.05 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | 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 | 73.6574 |
nHD | 5 | BPOL | 26.4106 |
QED | 0.129 |
Synth | 3.087 |
Natural Product Likeliness | 0.683 |
NR-PPAR-gamma | 0.576 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.024 |
Pgp-sub | 0.001 |
HIA | 0.999 |
CACO-2 | -6.188 |
MDCK | 0.00000523 |
BBB | 0.001 |
PPB | 0.906662 |
VDSS | 0.39 |
FU | 0.156626 |
CYP1A2-inh | 0.82 |
CYP1A2-sub | 0.192 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.591 |
CYP2c9-sub | 0.133 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.009 |
CL | 1.588 |
T12 | 0.461 |
hERG | 0.006 |
Ames | 0.286 |
ROA | 0.025 |
SkinSen | 0.923 |
Carcinogencity | 0.031 |
EI | 0.906 |
Respiratory | 0.266 |
NR-Aromatase | 0.045 |
Antiviral | Yes |
Prediction | 0.74192 |