Chemoinformaics analysis of INTEGERRENINE
Molecular Weight | 534.701 | nRot | 8 |
Heavy Atom Molecular Weight | 492.365 | nRig | 27 |
Exact Molecular Weight | 534.321 | nRing | 4 |
Solubility: LogS | -4.156 | nHRing | 2 |
Solubility: LogP | 4.134 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 87.3833 |
nHD | 3 | BPOL | 49.8947 |
QED | 0.56 |
Synth | 5.571 |
Natural Product Likeliness | 0.905 |
NR-PPAR-gamma | 0.152 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.019 |
HIA | 0.005 |
CACO-2 | -5.282 |
MDCK | 0.00000773 |
BBB | 0.536 |
PPB | 0.936892 |
VDSS | 1.443 |
FU | 0.0254808 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.881 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.947 |
CYP2c9-sub | 0.843 |
CYP2d6-inh | 0.448 |
CYP2d6-sub | 0.875 |
CYP3a4-inh | 0.956 |
CYP3a4-sub | 0.732 |
CL | 2.918 |
T12 | 0.124 |
hERG | 0.652 |
Ames | 0.098 |
ROA | 0.395 |
SkinSen | 0.043 |
Carcinogencity | 0.076 |
EI | 0.005 |
Respiratory | 0.817 |
NR-Aromatase | 0.364 |
Antiviral | Yes |
Prediction | 0.840184 |