Chemoinformaics analysis of (14S)-25-METHOXY-15,30-DIMETHYL-7,23,33-TRIOXA-15,30-DIAZAOCTACYCLO[19.9.3.23,6.18,12.114,18.024,32.027,31.022,34]HEPTATRIACONTA-3(37),4,6(36),8,10,12(35),18,20,22(34),24,26,31-DODECAENE-9,20-DIOL
Molecular Weight | 578.665 | nRot | 1 |
Heavy Atom Molecular Weight | 544.393 | nRig | 44 |
Exact Molecular Weight | 578.242 | nRing | 11 |
Solubility: LogS | -5.207 | nHRing | 7 |
Solubility: LogP | 6.015 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 10 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 88.133 |
nHD | 2 | BPOL | 44.473 |
QED | 0.229 |
Synth | 6.211 |
Natural Product Likeliness | 1.759 |
NR-PPAR-gamma | 0.032 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.109 |
HIA | 0.022 |
CACO-2 | -5.418 |
MDCK | 0.0000193 |
BBB | 0.032 |
PPB | 0.739793 |
VDSS | 0.869 |
FU | 0.134646 |
CYP1A2-inh | 0.089 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.048 |
CYP2c9-sub | 0.542 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.937 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.948 |
CL | 7.429 |
T12 | 0.223 |
hERG | 0.966 |
Ames | 0.188 |
ROA | 0.833 |
SkinSen | 0.943 |
Carcinogencity | 0.099 |
EI | 0.004 |
Respiratory | 0.261 |
NR-Aromatase | 0.363 |
Antiviral | Yes |
Prediction | 0.80153 |