Chemoinformaics analysis of (1S,2R,4R,6R,7R,8S,9R,12S)-2,8-DIHYDROXY-6-(HYDROXYMETHYL)-7-METHYL-12-PROPAN-2-YL-5,10-DIOXATETRACYCLO[7.2.1.02,7.04,6]DODECAN-11-ONE
Molecular Weight | 298.335 | nRot | 2 |
Heavy Atom Molecular Weight | 276.159 | nRig | 68 |
Exact Molecular Weight | 298.142 | nRing | 4 |
Solubility: LogS | -0.228 | nHRing | 2 |
Solubility: LogP | -2.588 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 44.5314 |
nHD | 3 | BPOL | 26.4106 |
QED | 0.034 |
Synth | 6.912 |
Natural Product Likeliness | 1.983 |
NR-PPAR-gamma | 0.763 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.167 |
Pgp-sub | 0.234 |
HIA | 1 |
CACO-2 | -6.378 |
MDCK | 0.00224853 |
BBB | 0.211 |
PPB | 0.259746 |
VDSS | -1.016 |
FU | 0.210518 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0 |
CL | -1.23 |
T12 | 0.011 |
hERG | 0.001 |
Ames | 0.03 |
ROA | 0.802 |
SkinSen | 0 |
Carcinogencity | 0.013 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.786 |
Antiviral | Yes |
Prediction | 0.848881 |