Chemoinformaics analysis of (12S)-13-METHYL-5,7,19,21-TETRAOXA-13-AZAHEXACYCLO[10.10.1.02,10.04,8.016,23.018,22]TRICOSA-1(23),2,4(8),9,16,18(22)-HEXAENE
Molecular Weight | 323.348 | nRot | 0 |
Heavy Atom Molecular Weight | 306.212 | nRig | 28 |
Exact Molecular Weight | 323.116 | nRing | 6 |
Solubility: LogS | -3.576 | nHRing | 3 |
Solubility: LogP | 3.422 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 47.3735 |
nHD | 0 | BPOL | 25.7085 |
QED | 0.745 |
Synth | 3.292 |
Natural Product Likeliness | 1.48 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.084 |
HIA | 0.001 |
CACO-2 | -4.913 |
MDCK | 0.0000317 |
BBB | 0.942 |
PPB | 0.94879 |
VDSS | 2.309 |
FU | 0.0355182 |
CYP1A2-inh | 0.913 |
CYP1A2-sub | 0.394 |
CYP2c19-inh | 0.77 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.756 |
CYP2d6-inh | 0.887 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.882 |
CYP3a4-sub | 0.836 |
CL | 17.449 |
T12 | 0.179 |
hERG | 0.668 |
Ames | 0.753 |
ROA | 0.399 |
SkinSen | 0.175 |
Carcinogencity | 0.933 |
EI | 0.008 |
Respiratory | 0.857 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.781793 |