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CAS 157000-76-5 Datelliptium chloride hydrochloride molecular structure lightbox
CAS RN: 157000-76-5

Datelliptium chloride hydrochloride

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  • Product code: starshine_CAS157000-76-5
  • Purity/Analytical Methods: >99.0%
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157000-76-5 / 2-[2-(diethylamino)ethyl]-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium-9-ol;chloride;hydrochloride

Standard CAS: 157000-76-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157000-76-5
Multi CAS
No
Molecular Formula
C23H29Cl2N3O
Molecular Weight
434.400000
Exact Mass
433.168768
SMILES
CCN(CC)CC[N+]1=CC2=C(C3=C(C(=C2C=C1)C)NC4=C3C=C(C=C4)O)C.Cl.[Cl-]
InChI
InChI=1S/C23H27N3O.2ClH/c1-5-25(6-2)11-12-26-10-9-18-16(4)23-22(15(3)20(18)14-26)19-13-17(27)7-8-21(19)24-23;;/h7-10,13-14,27H,5-6,11-12H2,1-4H3;2*1H
InChIKey
QLZIAISICLKYOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
119.68
TPSA
43.14

LogP / Solubility

WLOGP
1.85
MLOGP
1.66
XLogP3
1.85
Consensus LogP
1.79
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
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
3

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