Chemoinformaics analysis of [(1S,12S,14R,15Z)-15-ETHYLIDENE-3,17-DIAZAPENTACYCLO[12.3.1.02,10.04,9.012,17]OCTADECA-2(10),4,6,8-TETRAEN-13-YL]METHANOL
Molecular Weight | 294.398 | nRot | 1 |
Heavy Atom Molecular Weight | 272.222 | nRig | 16 |
Exact Molecular Weight | 294.173 | nRing | 6 |
Solubility: LogS | -3.911 | nHRing | 5 |
Solubility: LogP | 1.345 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 49.4014 |
nHD | 2 | BPOL | 24.3506 |
QED | 0.822 |
Synth | 3.645 |
Natural Product Likeliness | 0.728 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.418 |
HIA | 0.97 |
CACO-2 | -5.226 |
MDCK | 0.000031 |
BBB | 0.995 |
PPB | 0.48598 |
VDSS | 0.692 |
FU | 0.650482 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.232 |
CYP2c19-inh | 0.264 |
CYP2c19-sub | 0.69 |
CYP2c9-inh | 0.164 |
CYP2c9-sub | 0.34 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.638 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.057 |
CL | 5.848 |
T12 | 0.683 |
hERG | 0.02 |
Ames | 0.052 |
ROA | 0.946 |
SkinSen | 0.663 |
Carcinogencity | 0.02 |
EI | 0.01 |
Respiratory | 0.208 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.682648 |