Chemoinformaics analysis of [(1R,2S,6R,10S,11R,13S,15R)-1,6-DIHYDROXY-8-(HYDROXYMETHYL)-4,12,12,15-TETRAMETHYL-5-OXO-13-TETRACYCLO[8.5.0.02,6.011,13]PENTADECA-3,8-DIENYL] HEXADECANOATE
Molecular Weight | 586.854 | nRot | 16 |
Heavy Atom Molecular Weight | 528.39 | nRig | 22 |
Exact Molecular Weight | 586.423 | nRing | 4 |
Solubility: LogS | -2.517 | nHRing | 0 |
Solubility: LogP | 2.157 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 103.606 |
nHD | 3 | BPOL | 61.658 |
QED | 0.44 |
Synth | 5.152 |
Natural Product Likeliness | 2.671 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.132 |
Pgp-sub | 0.001 |
HIA | 0.032 |
CACO-2 | -4.605 |
MDCK | 0.0000374 |
BBB | 0.946 |
PPB | 0.467791 |
VDSS | 1.566 |
FU | 0.577398 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.109 |
CYP2c19-sub | 0.657 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.184 |
CYP2d6-inh | 0.655 |
CYP2d6-sub | 0.52 |
CYP3a4-inh | 0.351 |
CYP3a4-sub | 0.448 |
CL | 14.097 |
T12 | 0.301 |
hERG | 0.026 |
Ames | 0.034 |
ROA | 0.899 |
SkinSen | 0.088 |
Carcinogencity | 0.957 |
EI | 0.012 |
Respiratory | 0.851 |
NR-Aromatase | 0.039 |
Antiviral | No |
Prediction | 0.707162 |