CAS RN: 113411-17-9
DIF-3
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS113411-17-9
- Purity/Analytical Methods: >99.0%
113411-17-9 / 1-(3-chloro-2,6-dihydroxy-4-methoxyphenyl)hexan-1-one
1-(3-Chloro-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone | Dif-3 (dictyostelium) | DTXSID50150408
Basic Information
CAS
113411-17-9
Multi CAS
No
Molecular Formula
C13H17ClO4
Molecular Weight
272.720000
Exact Mass
272.081537
SMILES
CCCCCC(=O)C1=C(C(=C(C=C1O)OC)Cl)O
InChI
InChI=1S/C13H17ClO4/c1-3-4-5-6-8(15)11-9(16)7-10(18-2)12(14)13(11)17/h7,16-17H,3-6H2,1-2H3
InChIKey
JWBMZIJMSBFBIY-UHFFFAOYSA-N
Synonyms
1-(3-Chloro-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone
Dif-3 (dictyostelium)
DTXSID50150408
Differentiation-inducing factor-3, Dictyostelium
RefChem:74292
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.81
TPSA
66.76
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
4
Consensus LogP
3.54
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.88
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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