Chemoinformaics analysis of (3AS,5AR,6R,9AS,9BS)-6-HYDROXY-5A,9-DIMETHYL-3-METHYLIDENE-4,5,6,7,9A,9B-HEXAHYDRO-3AH-BENZO[G][1]BENZOFURAN-2-ONE
Molecular Weight | 248.322 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 248.141 | nRing | 3 |
Solubility: LogS | -3.124 | nHRing | 1 |
Solubility: LogP | 2.312 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.7919 |
nHD | 1 | BPOL | 22.6681 |
QED | 0.406 |
Synth | 4.445 |
Natural Product Likeliness | 3.868 |
NR-PPAR-gamma | 0.701 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.373 |
CACO-2 | -4.659 |
MDCK | 0.0000217 |
BBB | 0.819 |
PPB | 0.776754 |
VDSS | 1.161 |
FU | 0.169964 |
CYP1A2-inh | 0.187 |
CYP1A2-sub | 0.287 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.327 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.12 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.474 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.216 |
CL | 17.496 |
T12 | 0.102 |
hERG | 0.011 |
Ames | 0.023 |
ROA | 0.848 |
SkinSen | 0.277 |
Carcinogencity | 0.225 |
EI | 0.038 |
Respiratory | 0.958 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.859739 |