CAS RN: 2150-48-3
CI 45010
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS2150-48-3
- Purity/Analytical Methods: >99.0%
2150-48-3 / [6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
Basic Information
CAS
2150-48-3
Multi CAS
No
Molecular Formula
C21H27ClN2O
Molecular Weight
358.900000
Exact Mass
358.181191
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.[Cl-]
InChI
InChI=1S/C21H27N2O.ClH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1
InChIKey
CXZRDVVUVDYSCQ-UHFFFAOYSA-M
Physical Properties
Physical Description
Green needles
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
14
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
102.75
TPSA
19.39
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06
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
