Chemoinformaics analysis of (1R,4S,5R,9R,10R,11S,13S,14S)-10,11,14-TRIHYDROXY-14-(HYDROXYMETHYL)-5,9-DIMETHYL-15-OXOTETRACYCLO[11.2.1.01,10.04,9]HEXADECANE-5-CARBOXYLIC ACID
Molecular Weight | 382.453 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 25 |
Exact Molecular Weight | 382.199 | nRing | 4 |
Solubility: LogS | -6.416 | nHRing | 0 |
Solubility: LogP | 7.442 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 59.0178 |
nHD | 5 | BPOL | 31.8322 |
QED | 0.447 |
Synth | 4.63 |
Natural Product Likeliness | 2.906 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.156 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -5.014 |
MDCK | 0.0000079 |
BBB | 0.748 |
PPB | 0.999457 |
VDSS | 1.544 |
FU | 0.0177289 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.465 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.968 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.224 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.443 |
CYP3a4-inh | 0.105 |
CYP3a4-sub | 0.638 |
CL | 19.125 |
T12 | 0.011 |
hERG | 0.039 |
Ames | 0.016 |
ROA | 0.13 |
SkinSen | 0.458 |
Carcinogencity | 0.005 |
EI | 0.081 |
Respiratory | 0.819 |
NR-Aromatase | 0.142 |
Antiviral | Yes |
Prediction | 0.572172 |