Chemoinformaics analysis of kurchiline
Molecular Weight | 359.554 | nRot | 2 |
Heavy Atom Molecular Weight | 322.258 | nRig | 21 |
Exact Molecular Weight | 359.282 | nRing | 4 |
Solubility: LogS | -3.782 | nHRing | 0 |
Solubility: LogP | 3.459 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 65.7853 |
nHD | 1 | BPOL | 39.6967 |
QED | 0.756 |
Synth | 4.528 |
Natural Product Likeliness | 2.453 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.003 |
HIA | 0.009 |
CACO-2 | -4.748 |
MDCK | 0.0000088 |
BBB | 0.945 |
PPB | 0.637399 |
VDSS | 1.949 |
FU | 0.313565 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.52 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.977 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.206 |
CYP2d6-inh | 0.891 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.134 |
CYP3a4-sub | 0.726 |
CL | 21.166 |
T12 | 0.125 |
hERG | 0.025 |
Ames | 0.005 |
ROA | 0.165 |
SkinSen | 0.032 |
Carcinogencity | 0.219 |
EI | 0.01 |
Respiratory | 0.984 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.604716 |