Chemoinformaics analysis of [(13Z)-13-ETHYLIDENE-1,11-DIAZAPENTACYCLO[12.3.1.02,7.08,17.011,16]OCTADECA-2,4,6,8(17)-TETRAEN-18-YL]METHANOL
Molecular Weight | 294.398 | nRot | 1 |
Heavy Atom Molecular Weight | 272.222 | nRig | 6 |
Exact Molecular Weight | 294.173 | nRing | 5 |
Solubility: LogS | -0.898 | nHRing | 4 |
Solubility: LogP | 1.468 | No. of Aliphatic Rings | 3 |
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 | 3 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 49.4014 |
nHD | 1 | BPOL | 25.4906 |
QED | 0.644 |
Synth | 1.551 |
Natural Product Likeliness | -0.368 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.02 |
HIA | 0.004 |
CACO-2 | -4.386 |
MDCK | 0.0000233 |
BBB | 0.307 |
PPB | 0.852297 |
VDSS | 1.31 |
FU | 0.0959369 |
CYP1A2-inh | 0.871 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.429 |
CYP2c19-sub | 0.683 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.327 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.295 |
CL | 13.733 |
T12 | 0.834 |
hERG | 0.029 |
Ames | 0.077 |
ROA | 0.538 |
SkinSen | 0.717 |
Carcinogencity | 0.71 |
EI | 0.989 |
Respiratory | 0.712 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.619041 |