Chemoinformaics analysis of (10,12,13,14,23-PENTAHYDROXY-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 | 657.801 | nRot | 4 |
Heavy Atom Molecular Weight | 606.393 | nRig | 39 |
Exact Molecular Weight | 657.351 | nRing | 8 |
Solubility: LogS | -3.766 | nHRing | 3 |
Solubility: LogP | 3.262 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | 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 | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 103.246 |
nHD | 5 | BPOL | 60.6856 |
QED | 0.302 |
Synth | 6.975 |
Natural Product Likeliness | 2.393 |
NR-PPAR-gamma | 0.015 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.506 |
HIA | 0.838 |
CACO-2 | -5.068 |
MDCK | 0.0000467 |
BBB | 0.649 |
PPB | 0.916494 |
VDSS | 1.706 |
FU | 0.0243019 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.482 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.092 |
CYP2d6-sub | 0.825 |
CYP3a4-inh | 0.102 |
CYP3a4-sub | 0.394 |
CL | 7.898 |
T12 | 0.03 |
hERG | 0.734 |
Ames | 0.035 |
ROA | 0.964 |
SkinSen | 0.049 |
Carcinogencity | 0.018 |
EI | 0.003 |
Respiratory | 0.939 |
NR-Aromatase | 0.683 |
Antiviral | Yes |
Prediction | 0.889632 |