Chemoinformaics analysis of cumambrin A
Molecular Weight | 306.358 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 18 |
Exact Molecular Weight | 306.147 | nRing | 3 |
Solubility: LogS | -2.641 | nHRing | 1 |
Solubility: LogP | 0.956 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 47.0694 |
nHD | 1 | BPOL | 27.2786 |
QED | 0.454 |
Synth | 4.607 |
Natural Product Likeliness | 3.462 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.001 |
HIA | 0.748 |
CACO-2 | -4.759 |
MDCK | 0.0000991 |
BBB | 0.133 |
PPB | 0.593491 |
VDSS | 1.41 |
FU | 0.251576 |
CYP1A2-inh | 0.119 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.602 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.267 |
CL | 5.131 |
T12 | 0.822 |
hERG | 0.027 |
Ames | 0.03 |
ROA | 0.555 |
SkinSen | 0.506 |
Carcinogencity | 0.068 |
EI | 0.518 |
Respiratory | 0.882 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.80568 |