Chemoinformaics analysis of Garcilivin A
Molecular Weight | 620.61 | nRot | 3 |
Heavy Atom Molecular Weight | 592.386 | nRig | 41 |
Exact Molecular Weight | 620.168 | nRing | 7 |
Solubility: LogS | -3.974 | nHRing | 2 |
Solubility: LogP | 6.464 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 10 | No. of Arom Bond | 32 |
nHA | 10 | APOL | 86.8102 |
nHD | 6 | BPOL | 33.2978 |
QED | 0.069 |
Synth | 4.52 |
Natural Product Likeliness | 1.629 |
NR-PPAR-gamma | 0.985 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.058 |
Pgp-sub | 0.01 |
HIA | 0.88 |
CACO-2 | -5.573 |
MDCK | 0.00000881 |
BBB | 0.001 |
PPB | 0.898767 |
VDSS | 0.422 |
FU | 0.219542 |
CYP1A2-inh | 0.419 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.365 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.654 |
CYP2c9-sub | 0.61 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.064 |
CL | 2.145 |
T12 | 0.199 |
hERG | 0.001 |
Ames | 0.736 |
ROA | 0.753 |
SkinSen | 0.897 |
Carcinogencity | 0.474 |
EI | 0.888 |
Respiratory | 0.032 |
NR-Aromatase | 0.974 |
Antiviral | Yes |
Prediction | 0.856884 |