CAS RN: 59690-97-0
10-bromocarbamazepine
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS59690-97-0
- Purity/Analytical Methods: >99.0%
59690-97-0 / 5-bromobenzo[b][1]benzazepine-11-carboxamide
Basic Information
CAS
59690-97-0
Multi CAS
Yes
Molecular Formula
BC15H11ORn2
Molecular Weight
315.160000
Exact Mass
314.005480
InChI
InChI=1S/C15H11BrN2O/c16-12-9-10-5-1-3-7-13(10)18(15(17)19)14-8-4-2-6-11(12)14/h1-9H,(H2,17,19)
InChIKey
FGWUKVYDIGVLTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
81.4
TPSA
46.33
LogP / Solubility
WLOGP
4.11
MLOGP
3.63
XLogP3
2.9
Consensus LogP
3.55
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.72
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
1.5
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