Chemoinformaics analysis of Holadysenterine
Molecular Weight | 390.568 | nRot | 3 |
Heavy Atom Molecular Weight | 352.264 | nRig | 21 |
Exact Molecular Weight | 390.288 | nRing | 4 |
Solubility: LogS | -2.385 | nHRing | 0 |
Solubility: LogP | 2.675 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 68.3541 |
nHD | 3 | BPOL | 38.9899 |
QED | 0.391 |
Synth | 4.878 |
Natural Product Likeliness | 2.39 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.009 |
HIA | 0.511 |
CACO-2 | -5.045 |
MDCK | 0.00000805 |
BBB | 0.611 |
PPB | 0.860977 |
VDSS | 0.827 |
FU | 0.100326 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.544 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.782 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.262 |
CYP3a4-inh | 0.773 |
CYP3a4-sub | 0.832 |
CL | 9.372 |
T12 | 0.145 |
hERG | 0.023 |
Ames | 0.012 |
ROA | 0.079 |
SkinSen | 0.017 |
Carcinogencity | 0.607 |
EI | 0.007 |
Respiratory | 0.693 |
NR-Aromatase | 0.798 |
Antiviral | Yes |
Prediction | 0.611474 |