Chemoinformaics analysis of VALOLAGINIC-ACID
Molecular Weight | 970.663 | nRot | 4 |
Heavy Atom Molecular Weight | 940.423 | nRig | 56 |
Exact Molecular Weight | 970.092 | nRing | 9 |
Solubility: LogS | -1.831 | nHRing | 5 |
Solubility: LogP | 0.134 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 69 | No. of Aromatic Carbocycles | 4 |
nHetero | 28 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 41 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 28 | No. of Arom Bond | 24 |
nHA | 26 | APOL | 110.93 |
nHD | 16 | BPOL | 44.8522 |
QED | 0.05 |
Synth | 7.653 |
Natural Product Likeliness | 1.112 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.996 |
CACO-2 | -7.135 |
MDCK | 0.00000452 |
BBB | 0 |
PPB | 0.8463 |
VDSS | 0.547 |
FU | 0.323655 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.021 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.021 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.002 |
CL | 2.76 |
T12 | 0.897 |
hERG | 0.001 |
Ames | 0.037 |
ROA | 0 |
SkinSen | 0.733 |
Carcinogencity | 0.003 |
EI | 0.813 |
Respiratory | 0 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.719201 |