CAS RN: 56159-70-7
2-CHLORO-3′ 4′-DIMETHOXYBENZIL 97
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS56159-70-7
- Purity/Analytical Methods: >99.0%
56159-70-7 / 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
Basic Information
CAS
56159-70-7
Multi CAS
Yes
Molecular Formula
C16H13CLO4
Molecular Weight
304.720000
Exact Mass
304.050237
InChI
InChI=1S/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3
InChIKey
ULVSCSFZMZRZHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
79.66
TPSA
52.6
LogP / Solubility
WLOGP
3.42
MLOGP
3.02
XLogP3
3.5
Consensus LogP
3.31
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
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)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS56165-93-6
- Purity/Analytical method: >99.0%
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