Chemoinformaics analysis of CAPILLARISIN
Molecular Weight | 316.265 | nRot | 3 |
Heavy Atom Molecular Weight | 304.169 | nRig | 18 |
Exact Molecular Weight | 316.058 | nRing | 3 |
Solubility: LogS | -3.074 | nHRing | 1 |
Solubility: LogP | 2.63 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 40.3355 |
nHD | 3 | BPOL | 18.1145 |
QED | 0.681 |
Synth | 2.635 |
Natural Product Likeliness | 1.608 |
NR-PPAR-gamma | 0.946 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.008 |
HIA | 0.016 |
CACO-2 | -4.944 |
MDCK | 0.0000211 |
BBB | 0.007 |
PPB | 0.95494 |
VDSS | 0.562 |
FU | 0.103358 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.758 |
CYP2c19-inh | 0.507 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.821 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.669 |
CYP2d6-sub | 0.589 |
CYP3a4-inh | 0.515 |
CYP3a4-sub | 0.191 |
CL | 6.37 |
T12 | 0.91 |
hERG | 0.033 |
Ames | 0.496 |
ROA | 0.607 |
SkinSen | 0.924 |
Carcinogencity | 0.685 |
EI | 0.926 |
Respiratory | 0.349 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.818602 |