Chemoinformaics analysis of 16-HYDROXY-15-METHOXY-5,7,11,19-TETRAOXAPENTACYCLO[10.8.0.02,10.04,8.013,18]ICOSA-1(12),2,4(8),9,13,15,17-HEPTAEN-20-ONE
Molecular Weight | 326.26 | nRot | 1 |
Heavy Atom Molecular Weight | 316.18 | nRig | 25 |
Exact Molecular Weight | 326.043 | nRing | 5 |
Solubility: LogS | -6.198 | nHRing | 3 |
Solubility: LogP | 3.349 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 7 | No. of Arom Bond | 20 |
nHA | 7 | APOL | 40.6719 |
nHD | 1 | BPOL | 19.5801 |
QED | 0.537 |
Synth | 2.642 |
Natural Product Likeliness | 1.196 |
NR-PPAR-gamma | 0.654 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.095 |
Pgp-sub | 0.004 |
HIA | 0.005 |
CACO-2 | -4.983 |
MDCK | 0.00006 |
BBB | 0.014 |
PPB | 0.845087 |
VDSS | 0.766 |
FU | 0.159426 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.75 |
CYP2c19-inh | 0.835 |
CYP2c19-sub | 0.102 |
CYP2c9-inh | 0.676 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.682 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.731 |
CYP3a4-sub | 0.108 |
CL | 12.512 |
T12 | 0.329 |
hERG | 0.004 |
Ames | 0.319 |
ROA | 0.108 |
SkinSen | 0.704 |
Carcinogencity | 0.896 |
EI | 0.461 |
Respiratory | 0.279 |
NR-Aromatase | 0.694 |
Antiviral | Yes |
Prediction | 0.68933 |