Chemoinformaics analysis of (1R,4R,5R,8R,10R,11R,13R,14R,17R,18S,19S,20R)-10,11-DIHYDROXY-4,5,9,9,13,19,20-HEPTAMETHYL-21-OXAHEXACYCLO[18.2.2.01,18.04,17.05,14.08,13]TETRACOSAN-22-ONE
Molecular Weight | 472.71 | nRot | 0 |
Heavy Atom Molecular Weight | 424.326 | nRig | 30 |
Exact Molecular Weight | 472.355 | nRing | 7 |
Solubility: LogS | -4.777 | nHRing | 2 |
Solubility: LogP | 5.266 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 85.3141 |
nHD | 2 | BPOL | 50.7579 |
QED | 0.442 |
Synth | 6.295 |
Natural Product Likeliness | 3.082 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.8 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -5.097 |
MDCK | 0.0000244 |
BBB | 0.692 |
PPB | 0.990583 |
VDSS | 1.203 |
FU | 0.0363087 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.418 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.139 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.693 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.581 |
CL | 19.704 |
T12 | 0.017 |
hERG | 0.034 |
Ames | 0.03 |
ROA | 0.307 |
SkinSen | 0.071 |
Carcinogencity | 0.013 |
EI | 0.009 |
Respiratory | 0.81 |
NR-Aromatase | 0.688 |
Antiviral | No |
Prediction | 0.602733 |