Chemoinformaics analysis of combretic acid B
Molecular Weight | 530.746 | nRot | 7 |
Heavy Atom Molecular Weight | 480.346 | nRig | 25 |
Exact Molecular Weight | 530.361 | nRing | 5 |
Solubility: LogS | -4.084 | nHRing | 0 |
Solubility: LogP | 3.471 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 91.5917 |
nHD | 3 | BPOL | 53.6324 |
QED | 0.286 |
Synth | 5.984 |
Natural Product Likeliness | 3.493 |
NR-PPAR-gamma | 0.868 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0.003 |
HIA | 0.281 |
CACO-2 | -5.335 |
MDCK | 0.0000223 |
BBB | 0.203 |
PPB | 0.917583 |
VDSS | 0.707 |
FU | 0.0759831 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.279 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.414 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.224 |
CYP3a4-sub | 0.299 |
CL | 2.457 |
T12 | 0.054 |
hERG | 0.013 |
Ames | 0.03 |
ROA | 0.534 |
SkinSen | 0.04 |
Carcinogencity | 0.057 |
EI | 0.012 |
Respiratory | 0.789 |
NR-Aromatase | 0.76 |
Antiviral | Yes |
Prediction | 0.659649 |