CAS RN: 1661064-00-1
Bromhexine Impurity E Iodide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260427 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1661064-00-1
- Purity/Analytical Methods: >99.0%
1661064-00-1 / 6,8-dibromo-3-cyclohexyl-3-methyl-2,4-dihydro-1H-quinazolin-3-ium
Basic Information
CAS
1661064-00-1
Multi CAS
No
Molecular Formula
C15H21Br2N2+
Molecular Weight
389.150000
Exact Mass
389.005100
SMILES
C[N+]1(CC2=C(C(=CC(=C2)Br)Br)NC1)C3CCCCC3
InChI
InChI=1S/C15H21Br2N2/c1-19(13-5-3-2-4-6-13)9-11-7-12(16)8-14(17)15(11)18-10-19/h7-8,13,18H,2-6,9-10H2,1H3/q+1
InChIKey
QYVYSMCPKGWMCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
87.09
TPSA
12.03
LogP / Solubility
WLOGP
4.87
MLOGP
4.31
XLogP3
4.8
Consensus LogP
4.66
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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