Chemoinformaics analysis of Hirsutine
Molecular Weight | 368.477 | nRot | 4 |
Heavy Atom Molecular Weight | 340.253 | nRig | 22 |
Exact Molecular Weight | 368.21 | nRing | 4 |
Solubility: LogS | -4.117 | nHRing | 3 |
Solubility: LogP | 4.128 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | 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 | 28 | 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 | 60.0162 |
nHD | 1 | BPOL | 34.7098 |
QED | 0.506 |
Synth | 3.859 |
Natural Product Likeliness | 1.436 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.991 |
Pgp-sub | 0.834 |
HIA | 0.004 |
CACO-2 | -4.834 |
MDCK | 0.0000198 |
BBB | 0.982 |
PPB | 0.890245 |
VDSS | 2.167 |
FU | 0.0416507 |
CYP1A2-inh | 0.893 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.838 |
CYP2c19-sub | 0.86 |
CYP2c9-inh | 0.467 |
CYP2c9-sub | 0.251 |
CYP2d6-inh | 0.963 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.834 |
CYP3a4-sub | 0.901 |
CL | 4.848 |
T12 | 0.447 |
hERG | 0.954 |
Ames | 0.079 |
ROA | 0.934 |
SkinSen | 0.599 |
Carcinogencity | 0.916 |
EI | 0.023 |
Respiratory | 0.966 |
NR-Aromatase | 0.066 |
Antiviral | No |
Prediction | 0.596603 |