Chemoinformaics analysis of Sesebrinol
Molecular Weight | 362.422 | nRot | 7 |
Heavy Atom Molecular Weight | 336.214 | nRig | 13 |
Exact Molecular Weight | 362.173 | nRing | 2 |
Solubility: LogS | -3.287 | nHRing | 1 |
Solubility: LogP | 3.008 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 55.5486 |
nHD | 2 | BPOL | 32.1594 |
QED | 0.582 |
Synth | 3.326 |
Natural Product Likeliness | 1.784 |
NR-PPAR-gamma | 0.051 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.228 |
HIA | 0.106 |
CACO-2 | -4.749 |
MDCK | 0.0000162 |
BBB | 0.144 |
PPB | 0.746448 |
VDSS | 1.507 |
FU | 0.157279 |
CYP1A2-inh | 0.694 |
CYP1A2-sub | 0.786 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.562 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.767 |
CYP2d6-inh | 0.16 |
CYP2d6-sub | 0.59 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.27 |
CL | 11.603 |
T12 | 0.473 |
hERG | 0.013 |
Ames | 0.089 |
ROA | 0.069 |
SkinSen | 0.131 |
Carcinogencity | 0.593 |
EI | 0.014 |
Respiratory | 0.047 |
NR-Aromatase | 0.774 |
Antiviral | No |
Prediction | 0.535915 |