Chemoinformaics analysis of diinsinin
Molecular Weight | 704.637 | nRot | 5 |
Heavy Atom Molecular Weight | 672.381 | nRig | 44 |
Exact Molecular Weight | 704.174 | nRing | 8 |
Solubility: LogS | -4.335 | nHRing | 4 |
Solubility: LogP | 2.584 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 4 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 15 | No. of Arom Bond | 24 |
nHA | 15 | APOL | 93.4874 |
nHD | 9 | BPOL | 41.6506 |
QED | 0.135 |
Synth | 5.865 |
Natural Product Likeliness | 2.157 |
NR-PPAR-gamma | 0.97 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.084 |
HIA | 0.92 |
CACO-2 | -6.502 |
MDCK | 0.00000604 |
BBB | 0.008 |
PPB | 0.973517 |
VDSS | 0.477 |
FU | 0.0337469 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.204 |
CYP2c9-sub | 0.917 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.199 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.373 |
CL | 7.92 |
T12 | 0.16 |
hERG | 0.027 |
Ames | 0.731 |
ROA | 0.965 |
SkinSen | 0.78 |
Carcinogencity | 0.876 |
EI | 0.207 |
Respiratory | 0.052 |
NR-Aromatase | 0.688 |
Antiviral | Yes |
Prediction | 0.875701 |