Chemoinformaics analysis of (1R,4S,5R,9R,10S,11S,13S,14S,16S)-16-HYDROXY-13-(HYDROXYMETHYL)-5,9-DIMETHYL-12-OXAPENTACYCLO[11.2.1.111,14.01,10.04,9]HEPTADECANE-5-CARBOXYLIC ACID
Molecular Weight | 350.455 | nRot | 2 |
Heavy Atom Molecular Weight | 320.215 | nRig | 22 |
Exact Molecular Weight | 350.209 | nRing | 6 |
Solubility: LogS | -3.253 | nHRing | 2 |
Solubility: LogP | 1.699 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 57.4138 |
nHD | 3 | BPOL | 32.7002 |
QED | 0.711 |
Synth | 6.534 |
Natural Product Likeliness | 3.542 |
NR-PPAR-gamma | 0.731 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.063 |
Pgp-sub | 0.001 |
HIA | 0.019 |
CACO-2 | -5.54 |
MDCK | 0.000053 |
BBB | 0.559 |
PPB | 0.802174 |
VDSS | 0.543 |
FU | 0.212518 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.881 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.823 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.118 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.09 |
CYP3a4-sub | 0.057 |
CL | 2.747 |
T12 | 0.315 |
hERG | 0.02 |
Ames | 0.031 |
ROA | 0.645 |
SkinSen | 0.057 |
Carcinogencity | 0.712 |
EI | 0.056 |
Respiratory | 0.959 |
NR-Aromatase | 0.655 |
Antiviral | Yes |
Prediction | 0.558202 |