33203-82-6 / [7-(diethylamino)phenoxazin-3-ylidene]-diethylazanium chloride
Basic Information
CAS
33203-82-6
Multi CAS
No
Molecular Formula
C20H26CLN3O
Molecular Weight
359.900000
Exact Mass
359.176440
InChI
InChI=1S/C20H26N3O.ClH/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17;/h9-14H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKey
IURGIPVDZKDLIX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
100.54
TPSA
32.28
LogP / Solubility
WLOGP
0.59
MLOGP
0.54
XLogP3
0.59
Consensus LogP
0.57
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
