Chemoinformaics analysis of Crystamidine
Molecular Weight | 309.321 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 25 |
Exact Molecular Weight | 309.1 | nRing | 5 |
Solubility: LogS | -4.159 | nHRing | 3 |
Solubility: LogP | 2.502 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 44.3699 |
nHD | 0 | BPOL | 22.8341 |
QED | 0.8 |
Synth | 4.506 |
Natural Product Likeliness | 1.436 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.907 |
Pgp-sub | 0.007 |
HIA | 0.003 |
CACO-2 | -4.98 |
MDCK | 0.0000256 |
BBB | 0.975 |
PPB | 0.940471 |
VDSS | 0.936 |
FU | 0.0576538 |
CYP1A2-inh | 0.221 |
CYP1A2-sub | 0.308 |
CYP2c19-inh | 0.629 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.608 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.482 |
CYP2d6-sub | 0.442 |
CYP3a4-inh | 0.905 |
CYP3a4-sub | 0.933 |
CL | 14.21 |
T12 | 0.63 |
hERG | 0.002 |
Ames | 0.252 |
ROA | 0.084 |
SkinSen | 0.923 |
Carcinogencity | 0.889 |
EI | 0.162 |
Respiratory | 0.86 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.759848 |