Chemoinformaics analysis of HIRSUTEINE
Molecular Weight | 366.461 | nRot | 4 |
Heavy Atom Molecular Weight | 340.253 | nRig | 23 |
Exact Molecular Weight | 366.194 | nRing | 4 |
Solubility: LogS | -3.095 | nHRing | 3 |
Solubility: LogP | 3.445 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 58.6826 |
nHD | 1 | BPOL | 32.7034 |
QED | 0.389 |
Synth | 3.991 |
Natural Product Likeliness | 1.531 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.925 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.823 |
MDCK | 0.0000214 |
BBB | 0.991 |
PPB | 0.897326 |
VDSS | 1.343 |
FU | 0.124682 |
CYP1A2-inh | 0.558 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.612 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.316 |
CYP2d6-inh | 0.954 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.924 |
CYP3a4-sub | 0.913 |
CL | 3.997 |
T12 | 0.229 |
hERG | 0.89 |
Ames | 0.258 |
ROA | 0.908 |
SkinSen | 0.102 |
Carcinogencity | 0.94 |
EI | 0.014 |
Respiratory | 0.973 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.570527 |