Chemoinformaics analysis of Aspidinol D
Molecular Weight | 238.283 | nRot | 4 |
Heavy Atom Molecular Weight | 220.139 | nRig | 7 |
Exact Molecular Weight | 238.121 | nRing | 1 |
Solubility: LogS | -3.418 | nHRing | 0 |
Solubility: LogP | 3.511 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 36.9203 |
nHD | 2 | BPOL | 20.6617 |
QED | 0.791 |
Synth | 2.927 |
Natural Product Likeliness | 1.572 |
NR-PPAR-gamma | 0.784 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -4.669 |
MDCK | 0.0000164 |
BBB | 0.161 |
PPB | 0.987209 |
VDSS | 0.481 |
FU | 0.011776 |
CYP1A2-inh | 0.956 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.3 |
CYP2c19-sub | 0.735 |
CYP2c9-inh | 0.592 |
CYP2c9-sub | 0.791 |
CYP2d6-inh | 0.745 |
CYP2d6-sub | 0.685 |
CYP3a4-inh | 0.635 |
CYP3a4-sub | 0.396 |
CL | 10.655 |
T12 | 0.379 |
hERG | 0.011 |
Ames | 0.12 |
ROA | 0.214 |
SkinSen | 0.722 |
Carcinogencity | 0.109 |
EI | 0.936 |
Respiratory | 0.858 |
NR-Aromatase | 0.132 |
Antiviral | Yes |
Prediction | 0.636944 |