Chemoinformaics analysis of METHYL (1R,4S,7S,14R,20R,21S,24E,25S,26S,38S,39R)-24-ETHYLIDENE-39-METHYL-3,11,22,27-TETRAZADODECACYCLO[20.11.2.13,15.14,7.17,11.121,25.01,20.04,14.020,27.028,33.014,38.019,37]NONATRIACONTA-15(37),16,18,28,30,32-HEXAENE-26-CARBOXYLATE
Molecular Weight | 614.834 | nRot | 1 |
Heavy Atom Molecular Weight | 568.466 | nRig | 6 |
Exact Molecular Weight | 614.362 | nRing | 12 |
Solubility: LogS | -4.334 | nHRing | 8 |
Solubility: LogP | 3.753 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 40 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 103.476 |
nHD | 0 | BPOL | 55.5915 |
QED | 0.72 |
Synth | 1.653 |
Natural Product Likeliness | -0.399 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.851 |
Pgp-sub | 0.003 |
HIA | 0.008 |
CACO-2 | -4.636 |
MDCK | 0.0000179 |
BBB | 0.381 |
PPB | 0.955834 |
VDSS | 3.532 |
FU | 0.100136 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.882 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.342 |
CYP2c9-sub | 0.876 |
CYP2d6-inh | 0.811 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.602 |
CYP3a4-sub | 0.656 |
CL | 9.033 |
T12 | 0.396 |
hERG | 0.051 |
Ames | 0.004 |
ROA | 0.049 |
SkinSen | 0.555 |
Carcinogencity | 0.103 |
EI | 0.982 |
Respiratory | 0.181 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.873719 |