Chemoinformaics analysis of Histamine
Molecular Weight | 111.148 | nRot | 2 |
Heavy Atom Molecular Weight | 102.076 | nRig | 5 |
Exact Molecular Weight | 111.08 | nRing | 1 |
Solubility: LogS | 0.981 | nHRing | 1 |
Solubility: LogP | -1.188 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 5 |
No. of Oxygen atom | 0 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 17.6511 |
nHD | 2 | BPOL | 10.1689 |
QED | 0.56 |
Synth | 3.081 |
Natural Product Likeliness | 0.002 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.978 |
HIA | 0.028 |
CACO-2 | -4.994 |
MDCK | 0.00000218 |
BBB | 0.237 |
PPB | 0.0600983 |
VDSS | 1 |
FU | 0.918803 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.156 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.093 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.574 |
CYP2d6-inh | 0.338 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.263 |
CYP3a4-sub | 0.18 |
CL | 6.565 |
T12 | 0.881 |
hERG | 0.057 |
Ames | 0.018 |
ROA | 0.493 |
SkinSen | 0.923 |
Carcinogencity | 0.013 |
EI | 0.252 |
Respiratory | 0.724 |
NR-Aromatase | 0.112 |
Antiviral | No |
Prediction | 0.960642 |