CAS RN: 2549-90-8
4-(2-Ethylhexyloxy)-2-hydroxybenzophenone
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS2549-90-8
- Purity/Analytical Methods: >99.0%
2549-90-8 / [4-(2-ethylhexoxy)-2-hydroxyphenyl]-phenylmethanone
Basic Information
CAS
2549-90-8
Multi CAS
No
Molecular Formula
C21H26O3
Molecular Weight
326.400000
Exact Mass
326.188195
SMILES
CCCCC(CC)COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C21H26O3/c1-3-5-9-16(4-2)15-24-18-12-13-19(20(22)14-18)21(23)17-10-7-6-8-11-17/h6-8,10-14,16,22H,3-5,9,15H2,1-2H3
InChIKey
SLXIKWJMGICOAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.78
TPSA
46.53
LogP / Solubility
WLOGP
5.22
MLOGP
4.61
XLogP3
6.6
Consensus LogP
5.48
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.19
Class (SILICOS-IT)
Insoluble
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)
-1.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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- Product Code: starshine_CAS25499-90-5
- Purity/Analytical method: >99.0%
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