Chemoinformaics analysis of Cascarillin-A
Molecular Weight | 348.439 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 23 |
Exact Molecular Weight | 348.194 | nRing | 5 |
Solubility: LogS | -3.862 | nHRing | 3 |
Solubility: LogP | 2.203 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 5 | No. of Arom Bond | 5 |
nHA | 5 | APOL | 56.0802 |
nHD | 2 | BPOL | 33.2978 |
QED | 0.763 |
Synth | 5.667 |
Natural Product Likeliness | 3.312 |
NR-PPAR-gamma | 0.604 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.1 |
HIA | 0.018 |
CACO-2 | -4.907 |
MDCK | 0.0000549 |
BBB | 0.582 |
PPB | 0.913996 |
VDSS | 2.036 |
FU | 0.0687395 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.876 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.436 |
CYP3a4-inh | 0.281 |
CYP3a4-sub | 0.442 |
CL | 18.456 |
T12 | 0.138 |
hERG | 0.035 |
Ames | 0.04 |
ROA | 0.957 |
SkinSen | 0.177 |
Carcinogencity | 0.882 |
EI | 0.01 |
Respiratory | 0.972 |
NR-Aromatase | 0.281 |
Antiviral | No |
Prediction | 0.567229 |