77061-58-6 / 4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline chloride
Basic Information
CAS
77061-58-6
Multi CAS
Yes
Molecular Formula
C13H18CLN5
Molecular Weight
279.770000
Exact Mass
279.125073
InChI
InChI=1S/C13H18N5.ClH/c1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;/h5-10H,1-4H3;1H/q+1;/p-1
InChIKey
NZDXSXLYLMHYJA-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.53
TPSA
36.77
LogP / Solubility
WLOGP
-0.66
MLOGP
-0.58
XLogP3
-0.66
Consensus LogP
-0.63
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
