Chemoinformaics analysis of [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-HEXADECANOYLOXY-2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YL]-3,7,12,16-TETRAMETHYLOCTADECA-1,3,5,7,9,11,13,15,17-NONAENYL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-YL] HEXADECANOATE
Molecular Weight | 1045.72 | nRot | 40 |
Heavy Atom Molecular Weight | 928.788 | nRig | 27 |
Exact Molecular Weight | 1044.89 | nRing | 2 |
Solubility: LogS | -4.674 | nHRing | 0 |
Solubility: LogP | 2.19 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 192 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 116 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 72 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 200.796 |
nHD | 0 | BPOL | 121.58 |
QED | 0.537 |
Synth | 3.225 |
Natural Product Likeliness | 0.942 |
NR-PPAR-gamma | 0.776 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.007 |
HIA | 0.01 |
CACO-2 | -4.956 |
MDCK | 0.0000179 |
BBB | 0.423 |
PPB | 0.91037 |
VDSS | 0.569 |
FU | 0.0346446 |
CYP1A2-inh | 0.813 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.541 |
CYP2c19-sub | 0.633 |
CYP2c9-inh | 0.551 |
CYP2c9-sub | 0.594 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.675 |
CYP3a4-inh | 0.581 |
CYP3a4-sub | 0.542 |
CL | 7.965 |
T12 | 0.384 |
hERG | 0.121 |
Ames | 0.781 |
ROA | 0.798 |
SkinSen | 0.037 |
Carcinogencity | 0.491 |
EI | 0.014 |
Respiratory | 0.053 |
NR-Aromatase | 0.912 |
Antiviral | Yes |
Prediction | 0.772284 |