Chemoinformaics analysis of Terflavin A
Molecular Weight | 1086.74 | nRot | 6 |
Heavy Atom Molecular Weight | 1056.5 | nRig | 63 |
Exact Molecular Weight | 1086.08 | nRing | 10 |
Solubility: LogS | -6.667 | nHRing | 4 |
Solubility: LogP | 1.032 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 6 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 48 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 40 |
No. of Oxygen atom | 30 | No. of Arom Bond | 43 |
nHA | 30 | APOL | 124.224 |
nHD | 17 | BPOL | 47.4562 |
QED | 0.02 |
Synth | 6.612 |
Natural Product Likeliness | 1.098 |
NR-PPAR-gamma | 0.033 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.05 |
Pgp-sub | 0.016 |
HIA | 1 |
CACO-2 | -6.787 |
MDCK | 0.00000327 |
BBB | 0 |
PPB | 0.781021 |
VDSS | 0.335 |
FU | 1.02334 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.015 |
CYP2c9-inh | 0.324 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | 1.047 |
T12 | 0.951 |
hERG | 0.006 |
Ames | 0.057 |
ROA | 0 |
SkinSen | 0.939 |
Carcinogencity | 0.002 |
EI | 0.91 |
Respiratory | 0 |
NR-Aromatase | 0.274 |
Antiviral | Yes |
Prediction | 0.69536 |