Chemoinformaics analysis of METHYL (1R,12S,19R)-12-[(1R)-1-HYDROXYETHYL]-5-METHOXY-8,16-DIAZAPENTACYCLO[10.6.1.01,9.02,7.016,19]NONADECA-2(7),3,5,9,13-PENTAENE-10-CARBOXYLATE
Molecular Weight | 382.46 | nRot | 3 |
Heavy Atom Molecular Weight | 356.252 | nRig | 28 |
Exact Molecular Weight | 382.189 | nRing | 5 |
Solubility: LogS | -4.777 | nHRing | 3 |
Solubility: LogP | 3.381 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 59.4846 |
nHD | 2 | BPOL | 32.7034 |
QED | 0.329 |
Synth | 4.993 |
Natural Product Likeliness | 2.444 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.117 |
CACO-2 | -4.857 |
MDCK | 0.0000146 |
BBB | 0.97 |
PPB | 0.836892 |
VDSS | 0.575 |
FU | 0.199642 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.174 |
CYP2c19-inh | 0.271 |
CYP2c19-sub | 0.748 |
CYP2c9-inh | 0.44 |
CYP2c9-sub | 0.302 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.864 |
CYP3a4-sub | 0.799 |
CL | 2.764 |
T12 | 0.114 |
hERG | 0.001 |
Ames | 0.028 |
ROA | 0.606 |
SkinSen | 0.031 |
Carcinogencity | 0.128 |
EI | 0.103 |
Respiratory | 0.757 |
NR-Aromatase | 0.066 |
Antiviral | Yes |
Prediction | 0.532194 |