Chemoinformaics analysis of Dolichin B
Molecular Weight | 340.375 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 21 |
Exact Molecular Weight | 340.131 | nRing | 4 |
Solubility: LogS | -3.682 | nHRing | 2 |
Solubility: LogP | 3.041 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 50.7459 |
nHD | 3 | BPOL | 23.5361 |
QED | 0.748 |
Synth | 3.945 |
Natural Product Likeliness | 2.801 |
NR-PPAR-gamma | 0.923 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -5.008 |
MDCK | 0.0000113 |
BBB | 0.029 |
PPB | 0.959688 |
VDSS | 0.643 |
FU | 0.033586 |
CYP1A2-inh | 0.432 |
CYP1A2-sub | 0.917 |
CYP2c19-inh | 0.383 |
CYP2c19-sub | 0.557 |
CYP2c9-inh | 0.444 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.64 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.545 |
CL | 13.206 |
T12 | 0.288 |
hERG | 0.107 |
Ames | 0.277 |
ROA | 0.485 |
SkinSen | 0.928 |
Carcinogencity | 0.435 |
EI | 0.385 |
Respiratory | 0.302 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.779639 |