Chemoinformaics analysis of METHYL (1R,9S,10R,12S,13S,20S)-9-HYDROXY-12-METHYL-11-OXA-8,17-DIAZAHEXACYCLO[11.6.1.110,13.01,9.02,7.017,20]HENICOSA-2,4,6,14-TETRAENE-10-CARBOXYLATE
Molecular Weight | 368.433 | nRot | 1 |
Heavy Atom Molecular Weight | 344.241 | nRig | 27 |
Exact Molecular Weight | 368.174 | nRing | 6 |
Solubility: LogS | -3.961 | nHRing | 4 |
Solubility: LogP | 2.224 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 56.481 |
nHD | 2 | BPOL | 30.697 |
QED | 0.577 |
Synth | 6.381 |
Natural Product Likeliness | 1.98 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.095 |
Pgp-sub | 0.425 |
HIA | 0.024 |
CACO-2 | -5.213 |
MDCK | 0.000033 |
BBB | 0.98 |
PPB | 0.67893 |
VDSS | 1.731 |
FU | 0.348461 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.99 |
CYP2c19-inh | 0.204 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.193 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.243 |
CYP2d6-sub | 0.763 |
CYP3a4-inh | 0.891 |
CYP3a4-sub | 0.936 |
CL | 5.435 |
T12 | 0.033 |
hERG | 0.036 |
Ames | 0.923 |
ROA | 0.966 |
SkinSen | 0.032 |
Carcinogencity | 0.919 |
EI | 0.015 |
Respiratory | 0.94 |
NR-Aromatase | 0.837 |
Antiviral | Yes |
Prediction | 0.525238 |