Chemoinformaics analysis of SIDEROXYLONAL-A
Molecular Weight | 500.5 | nRot | 8 |
Heavy Atom Molecular Weight | 472.276 | nRig | 21 |
Exact Molecular Weight | 500.168 | nRing | 3 |
Solubility: LogS | -3.222 | nHRing | 1 |
Solubility: LogP | 6.089 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 70.1102 |
nHD | 5 | BPOL | 33.2978 |
QED | 0.333 |
Synth | 4.682 |
Natural Product Likeliness | 1.449 |
NR-PPAR-gamma | 0.167 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.395 |
CACO-2 | -5.511 |
MDCK | 0.00000375 |
BBB | 0.002 |
PPB | 1.01182 |
VDSS | 0.707 |
FU | 0.0124659 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.151 |
CYP2c9-inh | 0.58 |
CYP2c9-sub | 0.973 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.147 |
CL | 0.132 |
T12 | 0.086 |
hERG | 0 |
Ames | 0.041 |
ROA | 0.034 |
SkinSen | 0.81 |
Carcinogencity | 0.107 |
EI | 0.891 |
Respiratory | 0.718 |
NR-Aromatase | 0.879 |
Antiviral | Yes |
Prediction | 0.910819 |