Chemoinformaics analysis of Holarricine
Molecular Weight | 360.498 | nRot | 2 |
Heavy Atom Molecular Weight | 328.242 | nRig | 22 |
Exact Molecular Weight | 360.241 | nRing | 4 |
Solubility: LogS | -1.983 | nHRing | 0 |
Solubility: LogP | 0.792 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | 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 | 5 | APOL | 61.0134 |
nHD | 3 | BPOL | 32.6986 |
QED | 0.646 |
Synth | 5.19 |
Natural Product Likeliness | 2.113 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.298 |
HIA | 0.055 |
CACO-2 | -5.703 |
MDCK | 0.000356336 |
BBB | 0.231 |
PPB | 0.355746 |
VDSS | 0.632 |
FU | 0.595787 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.309 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.626 |
CYP3a4-inh | 0.741 |
CYP3a4-sub | 0.216 |
CL | 8.44 |
T12 | 0.808 |
hERG | 0.035 |
Ames | 0.009 |
ROA | 0.642 |
SkinSen | 0.08 |
Carcinogencity | 0.456 |
EI | 0.01 |
Respiratory | 0.951 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.570643 |