Chemoinformaics analysis of [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-HEXAHYDROXY-6,10,19-TRIMETHYL-24-OXA-4-AZAHEPTACYCLO[12.12.0.02,11.04,9.015,25.018,23.019,25]HEXACOSAN-22-YL] 3,4-DIMETHOXYBENZOATE;[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-HEXAHYDROXY-6,10,19-TRIMETHYL-24-OXA-4-AZAHEPTACYCLO[12.12.0.02,11.04,9.015,25.018,23.019,25]HEXACOSAN-22-YL] (Z)-2-METHYLBUT-2-ENOATE
Molecular Weight | 1265.54 | nRot | 6 |
Heavy Atom Molecular Weight | 1164.74 | nRig | 1 |
Exact Molecular Weight | 1264.69 | nRing | 15 |
Solubility: LogS | -8.908 | nHRing | 6 |
Solubility: LogP | 19.337 | No. of Aliphatic Rings | 14 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 8 |
Atoms Count | 190 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 90 | No. of Aromatic Carbocycles | 1 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 8 | No. Saturated Carbocycles | 8 |
No. of Hydrogen atom | 100 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 68 | No. of Saturated Rings | 14 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 20 | No. of Arom Bond | 6 |
nHA | 22 | APOL | 198.479 |
nHD | 12 | BPOL | 115.893 |
QED | 0.047 |
Synth | 2.151 |
Natural Product Likeliness | 0.078 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.769 |
MDCK | 0.00000025 |
BBB | 0 |
PPB | 1.09856 |
VDSS | 6.453 |
FU | 0.00263876 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.002 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.002 |
CL | 4.222 |
T12 | 0.001 |
hERG | 0.658 |
Ames | 0.006 |
ROA | 0.002 |
SkinSen | 0.994 |
Carcinogencity | 0.006 |
EI | 0.911 |
Respiratory | 0.173 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.753538 |