Chemoinformaics analysis of Securinol A
Molecular Weight | 235.283 | nRot | 0 |
Heavy Atom Molecular Weight | 218.147 | nRig | 19 |
Exact Molecular Weight | 235.121 | nRing | 5 |
Solubility: LogS | -2.936 | nHRing | 4 |
Solubility: LogP | 0.736 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 13 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 36.5515 |
nHD | 1 | BPOL | 21.3685 |
QED | 0.625 |
Synth | 5.718 |
Natural Product Likeliness | 2.606 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.958 |
HIA | 0.419 |
CACO-2 | -4.891 |
MDCK | 0.0000478 |
BBB | 0.56 |
PPB | 0.185012 |
VDSS | 1.797 |
FU | 0.768049 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.219 |
CYP2c19-inh | 0.182 |
CYP2c19-sub | 0.56 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.589 |
CL | 6.553 |
T12 | 0.795 |
hERG | 0.02 |
Ames | 0.107 |
ROA | 0.286 |
SkinSen | 0.383 |
Carcinogencity | 0.487 |
EI | 0.056 |
Respiratory | 0.671 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.727619 |