Chemoinformaics analysis of NEOCEPHAELINE
Molecular Weight | 466.622 | nRot | 6 |
Heavy Atom Molecular Weight | 428.318 | nRig | 27 |
Exact Molecular Weight | 466.283 | nRing | 5 |
Solubility: LogS | -2.87 | nHRing | 3 |
Solubility: LogP | 3.755 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 77.5061 |
nHD | 2 | BPOL | 45.6099 |
QED | 0.647 |
Synth | 4.052 |
Natural Product Likeliness | 1.231 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.841 |
Pgp-sub | 0.522 |
HIA | 0.005 |
CACO-2 | -5.082 |
MDCK | 0.0000111 |
BBB | 0.563 |
PPB | 0.90509 |
VDSS | 2.402 |
FU | 0.0710449 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.932 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.33 |
CYP2d6-inh | 0.513 |
CYP2d6-sub | 0.944 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.931 |
CL | 6.55 |
T12 | 0.48 |
hERG | 0.939 |
Ames | 0.038 |
ROA | 0.394 |
SkinSen | 0.489 |
Carcinogencity | 0.02 |
EI | 0.006 |
Respiratory | 0.745 |
NR-Aromatase | 0.449 |
Antiviral | Yes |
Prediction | 0.89975 |