Chemoinformaics analysis of crotepoxide
Molecular Weight | 362.334 | nRot | 5 |
Heavy Atom Molecular Weight | 344.19 | nRig | 19 |
Exact Molecular Weight | 362.1 | nRing | 4 |
Solubility: LogS | -3.811 | nHRing | 2 |
Solubility: LogP | 1.878 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 48.4783 |
nHD | 0 | BPOL | 29.3417 |
QED | 0.427 |
Synth | 4.147 |
Natural Product Likeliness | 1.925 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.52 |
Pgp-sub | 0 |
HIA | 0.147 |
CACO-2 | -5.156 |
MDCK | 0.0000517 |
BBB | 0.922 |
PPB | 0.278036 |
VDSS | 1.339 |
FU | 0.657668 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0.847 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.155 |
CYP3a4-sub | 0.214 |
CL | 7.17 |
T12 | 0.23 |
hERG | 0.043 |
Ames | 0.064 |
ROA | 0.763 |
SkinSen | 0.141 |
Carcinogencity | 0.124 |
EI | 0.039 |
Respiratory | 0.222 |
NR-Aromatase | 0.058 |
Antiviral | Yes |
Prediction | 0.726894 |