CAS RN: 115092-85-8
Hydrochloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS115092-85-8
- Purity/Analytical Methods: >99.0%
115092-85-8 / 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid;hydrochloride
carmoxirole hydrochloride | UNII-77K7K97CBS | EMD-45609
Basic Information
CAS
115092-85-8
Multi CAS
No
Molecular Formula
C24H27ClN2O2
Molecular Weight
410.900000
Exact Mass
410.176106
SMILES
C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O.Cl
InChI
InChI=1S/C24H26N2O2.ClH/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18;/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28);1H
InChIKey
LRJUHOBITQUXIO-UHFFFAOYSA-N
Synonyms
carmoxirole hydrochloride
UNII-77K7K97CBS
EMD-45609
77K7K97CBS
1H-Indole-5-carboxylic acid, 3-[4-(3,6-dihydro-4-phenyl-1(2H)-pyridinyl)butyl]-, hydrochloride (1:1)
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
120.92
TPSA
56.33
LogP / Solubility
WLOGP
5.4
MLOGP
4.78
XLogP3
5.4
Consensus LogP
5.19
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.65
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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