Chemoinformaics analysis of BRASSICASTEROL
Molecular Weight | 398.675 | nRot | 4 |
Heavy Atom Molecular Weight | 352.307 | nRig | 21 |
Exact Molecular Weight | 398.355 | nRing | 4 |
Solubility: LogS | -6.921 | nHRing | 0 |
Solubility: LogP | 7.07 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 78.2345 |
nHD | 1 | BPOL | 46.1475 |
QED | 0.489 |
Synth | 4.483 |
Natural Product Likeliness | 2.839 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.107 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.657 |
MDCK | 0.0000088 |
BBB | 0.667 |
PPB | 0.987149 |
VDSS | 2.175 |
FU | 0.0183763 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.594 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.957 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.13 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.56 |
CYP3a4-inh | 0.32 |
CYP3a4-sub | 0.849 |
CL | 17.367 |
T12 | 0.015 |
hERG | 0.007 |
Ames | 0.033 |
ROA | 0.069 |
SkinSen | 0.027 |
Carcinogencity | 0.064 |
EI | 0.011 |
Respiratory | 0.148 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.687375 |