Chemoinformaics analysis of ZEYLANINE
Molecular Weight | 302.326 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 18 |
Exact Molecular Weight | 302.115 | nRing | 3 |
Solubility: LogS | -4.497 | nHRing | 2 |
Solubility: LogP | 3.285 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 5 | No. of Arom Bond | 5 |
nHA | 5 | APOL | 44.4023 |
nHD | 0 | BPOL | 25.0017 |
QED | 0.81 |
Synth | 5.042 |
Natural Product Likeliness | 1.573 |
NR-PPAR-gamma | 0.419 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.111 |
HIA | 0.009 |
CACO-2 | -4.671 |
MDCK | 0.000014 |
BBB | 0.016 |
PPB | 0.968746 |
VDSS | 2.445 |
FU | 0.0515246 |
CYP1A2-inh | 0.826 |
CYP1A2-sub | 0.254 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.242 |
CYP2c9-sub | 0.597 |
CYP2d6-inh | 0.204 |
CYP2d6-sub | 0.807 |
CYP3a4-inh | 0.496 |
CYP3a4-sub | 0.209 |
CL | 3.818 |
T12 | 0.49 |
hERG | 0.004 |
Ames | 0.029 |
ROA | 0.835 |
SkinSen | 0.227 |
Carcinogencity | 0.644 |
EI | 0.016 |
Respiratory | 0.288 |
NR-Aromatase | 0.86 |
Antiviral | Yes |
Prediction | 0.723387 |