Chemoinformaics analysis of [2-[[6-[2-[(2Z,6E,10E)-14-[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-2,6,10,14-TETRAMETHYLHEXADECA-2,6,10,15-TETRAENOXY]-3,5-DIHYDROXY-6-METHYLOXAN-4-YL]OXY-3,4,5-TRIHYDROXYOXAN-2-YL]METHOXY]-3,5-DIHYDROXY-6-METHYLOXAN-4-YL] (2E,6E,10E)-14-[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYOXAN-2-YL]OXY-2,6,10,14-TETRAMETHYLHEXADECA-2,6,10,15-TETRAENOATE
Molecular Weight | 1711.94 | nRot | 42 |
Heavy Atom Molecular Weight | 1576.86 | nRig | 51 |
Exact Molecular Weight | 1710.86 | nRing | 7 |
Solubility: LogS | -1.969 | nHRing | 7 |
Solubility: LogP | 1.398 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 253 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 119 | No. of Aromatic Carbocycles | 0 |
nHetero | 37 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 134 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 82 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 37 | No. of Arom Bond | 0 |
nHA | 37 | APOL | 255.964 |
nHD | 21 | BPOL | 161.338 |
QED | 0.022 |
Synth | 7.472 |
Natural Product Likeliness | 1.083 |
NR-PPAR-gamma | 0.428 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.238 |
HIA | 1 |
CACO-2 | -6.047 |
MDCK | 0.00217821 |
BBB | 0.202 |
PPB | 0.484354 |
VDSS | -0.885 |
FU | 0.166598 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.005 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.009 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0 |
CL | -0.753 |
T12 | 0.006 |
hERG | 0.001 |
Ames | 0.026 |
ROA | 0.051 |
SkinSen | 0.001 |
Carcinogencity | 0.015 |
EI | 0 |
Respiratory | 0 |
NR-Aromatase | 0.469 |
Antiviral | Yes |
Prediction | 0.8259 |