Chemoinformaics analysis of Crotarin
Molecular Weight | 352.342 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 23 |
Exact Molecular Weight | 352.095 | nRing | 4 |
Solubility: LogS | -3.899 | nHRing | 2 |
Solubility: LogP | 3.9 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 48.8807 |
nHD | 3 | BPOL | 20.3913 |
QED | 0.611 |
Synth | 3.462 |
Natural Product Likeliness | 2.09 |
NR-PPAR-gamma | 0.978 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.007 |
HIA | 0.008 |
CACO-2 | -4.838 |
MDCK | 0.00000926 |
BBB | 0.009 |
PPB | 0.969474 |
VDSS | 0.451 |
FU | 0.0189034 |
CYP1A2-inh | 0.89 |
CYP1A2-sub | 0.725 |
CYP2c19-inh | 0.585 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.757 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.765 |
CYP2d6-sub | 0.846 |
CYP3a4-inh | 0.331 |
CYP3a4-sub | 0.144 |
CL | 7.051 |
T12 | 0.614 |
hERG | 0.057 |
Ames | 0.129 |
ROA | 0.807 |
SkinSen | 0.935 |
Carcinogencity | 0.373 |
EI | 0.885 |
Respiratory | 0.51 |
NR-Aromatase | 0.849 |
Antiviral | Yes |
Prediction | 0.788756 |