Chemoinformaics analysis of (1S,10S,12S,13Z,18S)-13-ETHYLIDENE-18-(HYDROXYMETHYL)-8,15-DIAZAPENTACYCLO[10.5.1.01,9.02,7.010,15]OCTADECA-2,4,6,8-TETRAENE-18-CARBOXYLIC ACID
Molecular Weight | 338.407 | nRot | 2 |
Heavy Atom Molecular Weight | 316.231 | nRig | 16 |
Exact Molecular Weight | 338.163 | nRing | 5 |
Solubility: LogS | -5.642 | nHRing | 3 |
Solubility: LogP | 17.497 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | 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 | 4 | APOL | 52.6754 |
nHD | 2 | BPOL | 25.7886 |
QED | 0.059 |
Synth | 3.914 |
Natural Product Likeliness | 0.991 |
NR-PPAR-gamma | 0.23 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.325 |
HIA | 0.014 |
CACO-2 | -5.195 |
MDCK | 0.00000862 |
BBB | 0.003 |
PPB | 1.01272 |
VDSS | 17.812 |
FU | 0.0261748 |
CYP1A2-inh | 0.086 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.111 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.158 |
CYP2c9-sub | 0.996 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.22 |
CYP3a4-inh | 0.361 |
CYP3a4-sub | 0.105 |
CL | 9.306 |
T12 | 0.001 |
hERG | 0.822 |
Ames | 0.001 |
ROA | 0.001 |
SkinSen | 0.994 |
Carcinogencity | 0.371 |
EI | 0.024 |
Respiratory | 0.001 |
NR-Aromatase | 0.377 |
Antiviral | No |
Prediction | 0.520336 |