Chemoinformaics analysis of Holarosine A
Molecular Weight | 517.707 | nRot | 4 |
Heavy Atom Molecular Weight | 470.331 | nRig | 31 |
Exact Molecular Weight | 517.34 | nRing | 6 |
Solubility: LogS | -4.622 | nHRing | 2 |
Solubility: LogP | 3.459 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | 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 | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 87.3513 |
nHD | 2 | BPOL | 54.3927 |
QED | 0.478 |
Synth | 5.277 |
Natural Product Likeliness | 2.383 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.187 |
Pgp-sub | 0.004 |
HIA | 0.014 |
CACO-2 | -5.042 |
MDCK | 0.0000566 |
BBB | 0.863 |
PPB | 0.958955 |
VDSS | 1.746 |
FU | 0.0258399 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.814 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.833 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.192 |
CYP3a4-sub | 0.645 |
CL | 22.203 |
T12 | 0.051 |
hERG | 0.674 |
Ames | 0.02 |
ROA | 0.93 |
SkinSen | 0.452 |
Carcinogencity | 0.094 |
EI | 0.006 |
Respiratory | 0.956 |
NR-Aromatase | 0.804 |
Antiviral | Yes |
Prediction | 0.652146 |