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
Molecular Weight | 673.8 | nRot | 4 |
Heavy Atom Molecular Weight | 622.392 | nRig | 39 |
Exact Molecular Weight | 673.346 | nRing | 8 |
Solubility: LogS | -3.136 | nHRing | 3 |
Solubility: LogP | 2.572 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 51 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 36 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 104.048 |
nHD | 6 | BPOL | 60.6856 |
QED | 0.253 |
Synth | 6.96 |
Natural Product Likeliness | 2.168 |
NR-PPAR-gamma | 0.364 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.712 |
HIA | 0.894 |
CACO-2 | -5.326 |
MDCK | 0.0000239 |
BBB | 0.733 |
PPB | 0.897609 |
VDSS | 1.02 |
FU | 0.0365198 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.566 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.775 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.626 |
CYP3a4-inh | 0.176 |
CYP3a4-sub | 0.338 |
CL | 5.472 |
T12 | 0.033 |
hERG | 0.256 |
Ames | 0.074 |
ROA | 0.993 |
SkinSen | 0.084 |
Carcinogencity | 0.066 |
EI | 0.005 |
Respiratory | 0.937 |
NR-Aromatase | 0.864 |
Antiviral | Yes |
Prediction | 0.906545 |