Chemoinformaics analysis of Cathaformine
Molecular Weight | 399.399 | nRot | 2 |
Heavy Atom Molecular Weight | 378.231 | nRig | 25 |
Exact Molecular Weight | 399.132 | nRing | 5 |
Solubility: LogS | -3.959 | nHRing | 2 |
Solubility: LogP | 2.894 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 55.7867 |
nHD | 1 | BPOL | 32.3253 |
QED | 0.831 |
Synth | 3.434 |
Natural Product Likeliness | 1.466 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.147 |
HIA | 0.003 |
CACO-2 | -4.635 |
MDCK | 0.000023 |
BBB | 0.069 |
PPB | 0.971477 |
VDSS | 0.643 |
FU | 0.0373353 |
CYP1A2-inh | 0.211 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.671 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.219 |
CYP2d6-sub | 0.703 |
CYP3a4-inh | 0.772 |
CYP3a4-sub | 0.899 |
CL | 4.694 |
T12 | 0.251 |
hERG | 0.017 |
Ames | 0.336 |
ROA | 0.098 |
SkinSen | 0.054 |
Carcinogencity | 0.041 |
EI | 0.009 |
Respiratory | 0.764 |
NR-Aromatase | 0.573 |
Antiviral | Yes |
Prediction | 0.77764 |