Chemoinformaics analysis of Hispidine
Molecular Weight | 246.218 | nRot | 2 |
Heavy Atom Molecular Weight | 236.138 | nRig | 14 |
Exact Molecular Weight | 246.053 | nRing | 2 |
Solubility: LogS | -1.99 | nHRing | 1 |
Solubility: LogP | 2.093 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 32.3879 |
nHD | 3 | BPOL | 12.6361 |
QED | 0.704 |
Synth | 2.563 |
Natural Product Likeliness | 1.34 |
NR-PPAR-gamma | 0.171 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.981 |
HIA | 0.015 |
CACO-2 | -4.895 |
MDCK | 0.0000145 |
BBB | 0.018 |
PPB | 0.972827 |
VDSS | 0.414 |
FU | 0.0450595 |
CYP1A2-inh | 0.761 |
CYP1A2-sub | 0.654 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.262 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.641 |
CYP3a4-sub | 0.142 |
CL | 14.912 |
T12 | 0.911 |
hERG | 0.158 |
Ames | 0.026 |
ROA | 0.211 |
SkinSen | 0.946 |
Carcinogencity | 0.594 |
EI | 0.957 |
Respiratory | 0.292 |
NR-Aromatase | 0.524 |
Antiviral | Yes |
Prediction | 0.588927 |