Chemoinformaics analysis of [8-ACETYLOXY-5-HYDROXY-6-(HYDROXYMETHYL)-2,10,10-TRIMETHYL-11-OXATRICYCLO[7.2.1.01,6]DODECAN-7-YL] BENZOATE
Molecular Weight | 432.513 | nRot | 4 |
Heavy Atom Molecular Weight | 400.257 | nRig | 22 |
Exact Molecular Weight | 432.215 | nRing | 4 |
Solubility: LogS | -4.037 | nHRing | 1 |
Solubility: LogP | 2.815 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 67.0314 |
nHD | 2 | BPOL | 39.0466 |
QED | 0.705 |
Synth | 5.559 |
Natural Product Likeliness | 2.746 |
NR-PPAR-gamma | 0.059 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.914 |
Pgp-sub | 0.006 |
HIA | 0.304 |
CACO-2 | -5.062 |
MDCK | 0.0000374 |
BBB | 0.98 |
PPB | 0.837756 |
VDSS | 1.766 |
FU | 0.230815 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.261 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.084 |
CYP2d6-inh | 0.198 |
CYP2d6-sub | 0.247 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.346 |
CL | 10.271 |
T12 | 0.26 |
hERG | 0.024 |
Ames | 0.019 |
ROA | 0.936 |
SkinSen | 0.038 |
Carcinogencity | 0.189 |
EI | 0.009 |
Respiratory | 0.2 |
NR-Aromatase | 0.595 |
Antiviral | Yes |
Prediction | 0.798108 |