Chemoinformaics analysis of METHYL (1R,12S,13R,15S,20R)-12-ETHYL-14-OXA-8,17-DIAZAHEXACYCLO[10.7.1.01,9.02,7.013,15.017,20]ICOSA-2,4,6,9-TETRAENE-10-CARBOXYLATE
Molecular Weight | 352.434 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 1 |
Exact Molecular Weight | 352.179 | nRing | 6 |
Solubility: LogS | -6.754 | nHRing | 4 |
Solubility: LogP | 9.98 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 55.679 |
nHD | 1 | BPOL | 30.697 |
QED | 0.194 |
Synth | 1.667 |
Natural Product Likeliness | 0.267 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.196 |
MDCK | 0.0000104 |
BBB | 0.007 |
PPB | 0.98901 |
VDSS | 1.515 |
FU | 0.00684012 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.214 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.995 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.026 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.007 |
CL | 2.761 |
T12 | 0.21 |
hERG | 0.199 |
Ames | 0.005 |
ROA | 0.012 |
SkinSen | 0.957 |
Carcinogencity | 0.03 |
EI | 0.923 |
Respiratory | 0.843 |
NR-Aromatase | 0.11 |
Antiviral | No |
Prediction | 0.578986 |