CAS RN: 23255-59-6
lunularic acid
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS23255-59-6
- Purity/Analytical Methods: >99.0%
23255-59-6 / 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid
Basic Information
CAS
23255-59-6
Multi CAS
No
Molecular Formula
C15H14O4
Molecular Weight
258.270000
Exact Mass
258.089209
SMILES
C1=CC(=C(C(=C1)O)C(=O)O)CCC2=CC=C(C=C2)O
InChI
InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
InChIKey
GFSQDOUEUWXRSL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.58
TPSA
77.76
LogP / Solubility
WLOGP
2.58
MLOGP
2.28
XLogP3
3.5
Consensus LogP
2.79
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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