Chemoinformaics analysis of Cadabicine
Molecular Weight | 435.524 | nRot | 0 |
Heavy Atom Molecular Weight | 406.292 | nRig | 33 |
Exact Molecular Weight | 435.216 | nRing | 4 |
Solubility: LogS | -3.486 | nHRing | 2 |
Solubility: LogP | 2.525 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 67.595 |
nHD | 4 | BPOL | 34.275 |
QED | 0.509 |
Synth | 4.915 |
Natural Product Likeliness | 1.752 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.972 |
Pgp-sub | 0.997 |
HIA | 0.402 |
CACO-2 | -5.676 |
MDCK | 0.0000186 |
BBB | 0.273 |
PPB | 0.885524 |
VDSS | 2.045 |
FU | 0.106767 |
CYP1A2-inh | 0.197 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.19 |
CYP2c19-sub | 0.104 |
CYP2c9-inh | 0.135 |
CYP2c9-sub | 0.585 |
CYP2d6-inh | 0.322 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.257 |
CL | 5.937 |
T12 | 0.731 |
hERG | 0.636 |
Ames | 0.948 |
ROA | 0.788 |
SkinSen | 0.96 |
Carcinogencity | 0.06 |
EI | 0.011 |
Respiratory | 0.94 |
NR-Aromatase | 0.724 |
Antiviral | Yes |
Prediction | 0.711044 |