Chemoinformaics analysis of (8S,21S)-27-METHOXY-7,22-DIMETHYL-15,29,31-TRIOXA-7,22-DIAZAOCTACYCLO[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]HEPTATRIACONTA-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-DODECAEN-13-OL
Molecular Weight | 562.666 | nRot | 1 |
Heavy Atom Molecular Weight | 528.394 | nRig | 44 |
Exact Molecular Weight | 562.247 | nRing | 9 |
Solubility: LogS | -6.217 | nHRing | 5 |
Solubility: LogP | 6.342 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 4 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | 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 | 5 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 87.331 |
nHD | 1 | BPOL | 44.473 |
QED | 0.237 |
Synth | 5.894 |
Natural Product Likeliness | 1.96 |
NR-PPAR-gamma | 0.032 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.057 |
HIA | 0.01 |
CACO-2 | -5.635 |
MDCK | 0.000019 |
BBB | 0.179 |
PPB | 0.851094 |
VDSS | 0.958 |
FU | 0.0874648 |
CYP1A2-inh | 0.087 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.957 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.448 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.949 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.949 |
CL | 8.5 |
T12 | 0.168 |
hERG | 0.969 |
Ames | 0.187 |
ROA | 0.2 |
SkinSen | 0.892 |
Carcinogencity | 0.074 |
EI | 0.004 |
Respiratory | 0.411 |
NR-Aromatase | 0.45 |
Antiviral | Yes |
Prediction | 0.78103 |