Chemoinformaics analysis of Crotalarin
Molecular Weight | 338.359 | nRot | 1 |
Heavy Atom Molecular Weight | 320.215 | nRig | 23 |
Exact Molecular Weight | 338.115 | nRing | 4 |
Solubility: LogS | -3.739 | nHRing | 2 |
Solubility: LogP | 4.372 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 49.4123 |
nHD | 2 | BPOL | 22.3977 |
QED | 0.702 |
Synth | 2.755 |
Natural Product Likeliness | 1.584 |
NR-PPAR-gamma | 0.97 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.013 |
CACO-2 | -4.683 |
MDCK | 0.0000181 |
BBB | 0.019 |
PPB | 0.991231 |
VDSS | 0.431 |
FU | 0.00909395 |
CYP1A2-inh | 0.915 |
CYP1A2-sub | 0.393 |
CYP2c19-inh | 0.844 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.73 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.501 |
CYP2d6-sub | 0.678 |
CYP3a4-inh | 0.284 |
CYP3a4-sub | 0.138 |
CL | 4.99 |
T12 | 0.516 |
hERG | 0.022 |
Ames | 0.133 |
ROA | 0.421 |
SkinSen | 0.459 |
Carcinogencity | 0.697 |
EI | 0.171 |
Respiratory | 0.189 |
NR-Aromatase | 0.902 |
Antiviral | Yes |
Prediction | 0.850774 |