Chemoinformaics analysis of 1,3,9-Trihydroxycoumestan
Molecular Weight | 284.223 | nRot | 0 |
Heavy Atom Molecular Weight | 276.159 | nRig | 21 |
Exact Molecular Weight | 284.032 | nRing | 4 |
Solubility: LogS | -3.83 | nHRing | 2 |
Solubility: LogP | 3.026 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 6 | No. of Arom Bond | 20 |
nHA | 6 | APOL | 35.1963 |
nHD | 3 | BPOL | 12.3657 |
QED | 0.429 |
Synth | 2.666 |
Natural Product Likeliness | 1.408 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.965 |
HIA | 0.04 |
CACO-2 | -5.022 |
MDCK | 0.00001 |
BBB | 0.008 |
PPB | 0.919929 |
VDSS | 0.701 |
FU | 0.12468 |
CYP1A2-inh | 0.99 |
CYP1A2-sub | 0.419 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.621 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.704 |
CYP2d6-sub | 0.611 |
CYP3a4-inh | 0.416 |
CYP3a4-sub | 0.064 |
CL | 8.408 |
T12 | 0.869 |
hERG | 0.005 |
Ames | 0.335 |
ROA | 0.049 |
SkinSen | 0.902 |
Carcinogencity | 0.063 |
EI | 0.942 |
Respiratory | 0.131 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.584111 |