CAS RN: 15575-50-5
(+)-6-(3-Chloro-2-hydroxy-3-methylbutyl)-5,7-dimethoxycoumarin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251224 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS15575-50-5
- Purity/Analytical Methods: >99.0%
15575-50-5 / 6-[(2R)-3-chloro-2-hydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Basic Information
CAS
15575-50-5
Multi CAS
No
Molecular Formula
C16H19ClO5
Molecular Weight
326.770000
Exact Mass
326.092101
SMILES
CC(C)([C@@H](CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)Cl
InChI
InChI=1S/C16H19ClO5/c1-16(2,17)13(18)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(19)22-12/h5-6,8,13,18H,7H2,1-4H3/t13-/m1/s1
InChIKey
JDYJPQNEOXWJQN-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.23
TPSA
68.9
LogP / Solubility
WLOGP
2.73
MLOGP
2.42
XLogP3
2.7
Consensus LogP
2.62
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
![CAS 15579-00-7 3-[(2-AMINOETHYL)DITHIO]PROPIONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/15579-00-7.gif)
