Chemoinformaics analysis of [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-DIACETYLOXY-10,12,14,23-TETRAHYDROXY-6,10,19-TRIMETHYL-13-[(2R)-2-METHYLBUTANOYL]OXY-24-OXA-4-AZAHEPTACYCLO[12.12.0.02,11.04,9.015,25.018,23.019,25]HEXACOSAN-22-YL] (2R,3R)-2,3-DIHYDROXY-2-METHYLBUTANOATE
Molecular Weight | 809.947 | nRot | 8 |
Heavy Atom Molecular Weight | 746.443 | nRig | 1 |
Exact Molecular Weight | 809.42 | nRing | 7 |
Solubility: LogS | -4.167 | nHRing | 3 |
Solubility: LogP | 4.252 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 63 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 123.608 |
nHD | 6 | BPOL | 77.064 |
QED | 0.429 |
Synth | 1.592 |
Natural Product Likeliness | 0.37 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.592 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.497 |
MDCK | 0.0000233 |
BBB | 0.985 |
PPB | 0.917423 |
VDSS | 0.587 |
FU | 0.0854316 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.684 |
CYP2c19-inh | 0.709 |
CYP2c19-sub | 0.602 |
CYP2c9-inh | 0.516 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.182 |
CYP3a4-sub | 0.134 |
CL | 7.809 |
T12 | 0.71 |
hERG | 0.076 |
Ames | 0.007 |
ROA | 0.043 |
SkinSen | 0.926 |
Carcinogencity | 0.204 |
EI | 0.978 |
Respiratory | 0.698 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.844931 |