Chemoinformaics analysis of
combretol
Molecular Weight | 388.372 | nRot | 6 |
Heavy Atom Molecular Weight | 368.212 | nRig | 18 |
Exact Molecular Weight | 388.116 | nRing | 3 |
Solubility: LogS | -4.42 | nHRing | 1 |
Solubility: LogP | 3.214 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
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 | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 53.1519 |
nHD | 1 | BPOL | 31.3481 |
QED | 0.688 |
Synth | 2.382 |
Natural Product Likeliness | 1.033 |
NR-PPAR-gamma | 0.757 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.013 |
CACO-2 | -4.715 |
MDCK | 0.0000368 |
BBB | 0.012 |
PPB | 0.753024 |
VDSS | 0.893 |
FU | 0.280705 |
CYP1A2-inh | 0.572 |
CYP1A2-sub | 0.981 |
CYP2c19-inh | 0.462 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.537 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.132 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.666 |
CYP3a4-sub | 0.534 |
CL | 6.226 |
T12 | 0.672 |
hERG | 0.092 |
Ames | 0.244 |
ROA | 0.198 |
SkinSen | 0.211 |
Carcinogencity | 0.023 |
EI | 0.252 |
Respiratory | 0.233 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.911445 |