Chemoinformaics analysis of Clausine
Molecular Weight | 227.219 | nRot | 1 |
Heavy Atom Molecular Weight | 218.147 | nRig | 16 |
Exact Molecular Weight | 227.058 | nRing | 3 |
Solubility: LogS | -4.377 | nHRing | 1 |
Solubility: LogP | 2.638 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 31.2171 |
nHD | 3 | BPOL | 10.4669 |
QED | 0.559 |
Synth | 2.455 |
Natural Product Likeliness | 1.239 |
NR-PPAR-gamma | 0.434 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.062 |
CACO-2 | -5.141 |
MDCK | 0.00000545 |
BBB | 0.037 |
PPB | 0.939685 |
VDSS | 0.67 |
FU | 0.0366719 |
CYP1A2-inh | 0.992 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.143 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.318 |
CYP2c9-sub | 0.823 |
CYP2d6-inh | 0.731 |
CYP2d6-sub | 0.505 |
CYP3a4-inh | 0.648 |
CYP3a4-sub | 0.107 |
CL | 7.705 |
T12 | 0.776 |
hERG | 0.025 |
Ames | 0.237 |
ROA | 0.037 |
SkinSen | 0.874 |
Carcinogencity | 0.052 |
EI | 0.984 |
Respiratory | 0.977 |
NR-Aromatase | 0.158 |
Antiviral | Yes |
Prediction | 0.650945 |