Chemoinformaics analysis of Cassyformine
Molecular Weight | 341.363 | nRot | 2 |
Heavy Atom Molecular Weight | 322.211 | nRig | 24 |
Exact Molecular Weight | 341.126 | nRing | 5 |
Solubility: LogS | -1.737 | nHRing | 2 |
Solubility: LogP | 2.005 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 49.5091 |
nHD | 2 | BPOL | 26.5749 |
QED | 0.875 |
Synth | 3.468 |
Natural Product Likeliness | 1.955 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.84 |
HIA | 0.002 |
CACO-2 | -4.929 |
MDCK | 0.000017 |
BBB | 0.686 |
PPB | 0.936287 |
VDSS | 1.595 |
FU | 0.0731886 |
CYP1A2-inh | 0.376 |
CYP1A2-sub | 0.831 |
CYP2c19-inh | 0.187 |
CYP2c19-sub | 0.817 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.781 |
CYP2d6-inh | 0.25 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.336 |
CYP3a4-sub | 0.874 |
CL | 5.496 |
T12 | 0.176 |
hERG | 0.462 |
Ames | 0.476 |
ROA | 0.678 |
SkinSen | 0.354 |
Carcinogencity | 0.152 |
EI | 0.009 |
Respiratory | 0.878 |
NR-Aromatase | 0.445 |
Antiviral | Yes |
Prediction | 0.810875 |