CAS RN: 215999-39-6
3-bromo-6-methoxy-2-phenyl-4H-chromen-4-one
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS215999-39-6
- Purity/Analytical Methods: >99.0%
215999-39-6 / 3-bromo-6-methoxy-2-phenylchromen-4-one
Basic Information
CAS
215999-39-6
Multi CAS
No
Molecular Formula
C16H11BrO3
Molecular Weight
331.160000
Exact Mass
329.989160
SMILES
COC1=CC2=C(C=C1)OC(=C(C2=O)Br)C3=CC=CC=C3
InChI
InChI=1S/C16H11BrO3/c1-19-11-7-8-13-12(9-11)15(18)14(17)16(20-13)10-5-3-2-4-6-10/h2-9H,1H3
InChIKey
BHKMXGOQUDKUEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
82.17
TPSA
39.44
LogP / Solubility
WLOGP
4.23
MLOGP
3.74
XLogP3
4.4
Consensus LogP
4.12
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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