Chemoinformaics analysis of Holantosine-A
Molecular Weight | 493.685 | nRot | 3 |
Heavy Atom Molecular Weight | 446.309 | nRig | 30 |
Exact Molecular Weight | 493.34 | nRing | 6 |
Solubility: LogS | -3.47 | nHRing | 2 |
Solubility: LogP | 2.18 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 84.0113 |
nHD | 3 | BPOL | 53.5247 |
QED | 0.518 |
Synth | 5.809 |
Natural Product Likeliness | 2.796 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.14 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -4.936 |
MDCK | 0.0000745 |
BBB | 0.869 |
PPB | 0.723303 |
VDSS | 1.121 |
FU | 0.195197 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.905 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.038 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.565 |
CYP3a4-inh | 0.328 |
CYP3a4-sub | 0.724 |
CL | 17.041 |
T12 | 0.053 |
hERG | 0.267 |
Ames | 0.039 |
ROA | 0.798 |
SkinSen | 0.702 |
Carcinogencity | 0.111 |
EI | 0.006 |
Respiratory | 0.858 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.746891 |