CAS RN: 16110-51-3
Cromoglicic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS16110-51-3
- Purity/Analytical Methods: >99.0%
16110-51-3 / 5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
Basic Information
CAS
16110-51-3
Multi CAS
No
Molecular Formula
C23H16O11
Molecular Weight
468.400000
Exact Mass
468.069261
SMILES
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O
InChI
InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
InChIKey
IMZMKUWMOSJXDT-UHFFFAOYSA-N
Physical Properties
Melting Point
241-242 °C (decomposes)
WHITE OR CREAMY-WHITE POWDER; MP: 241-242 °C (DECOMPOSES)
241 - 242 °C
Physical Description
Solid
Appearance
Colorless crystals from ethanol + ether
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.13
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
3
Molar refractivity
115.88
TPSA
173.71
LogP / Solubility
WLOGP
2.11
MLOGP
1.89
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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- CAS RN: 16112-60-0
- Product Code: starshine_CAS16112-60-0
- Purity/Analytical method: >99.0%
