Chemoinformaics analysis of 3-O-TRANS-P-COUMAROYL-ROTUNDIC-ACID
Molecular Weight | 632.838 | nRot | 5 |
Heavy Atom Molecular Weight | 580.422 | nRig | 36 |
Exact Molecular Weight | 632.371 | nRing | 6 |
Solubility: LogS | -4.063 | nHRing | 0 |
Solubility: LogP | 5.318 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 105.417 |
nHD | 4 | BPOL | 55.6388 |
QED | 0.158 |
Synth | 5.339 |
Natural Product Likeliness | 2.972 |
NR-PPAR-gamma | 0.972 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.005 |
HIA | 0.106 |
CACO-2 | -5.52 |
MDCK | 0.0000168 |
BBB | 0.449 |
PPB | 0.992669 |
VDSS | 0.48 |
FU | 0.0134313 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.376 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.684 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.472 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.185 |
CYP3a4-inh | 0.286 |
CYP3a4-sub | 0.332 |
CL | 4.312 |
T12 | 0.052 |
hERG | 0.008 |
Ames | 0.015 |
ROA | 0.417 |
SkinSen | 0.015 |
Carcinogencity | 0.143 |
EI | 0.01 |
Respiratory | 0.907 |
NR-Aromatase | 0.911 |
Antiviral | Yes |
Prediction | 0.870245 |