CAS RN: 2244426-40-0
5-Adamantyl-IAA
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: ICTA3390
- Purity/Analytical Methods: >98.0%(HPLC)
2244426-40-0 / 2-[5-(1-adamantyl)-1H-indol-3-yl]acetic acid
Basic Information
CAS
2244426-40-0
Multi CAS
No
Molecular Formula
C20H23NO2
Molecular Weight
309.400000
Exact Mass
309.172879
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC5=C(C=C4)NC=C5CC(=O)O
InChI
InChI=1S/C20H23NO2/c22-19(23)6-15-11-21-18-2-1-16(7-17(15)18)20-8-12-3-13(9-20)5-14(4-12)10-20/h1-2,7,11-14,21H,3-6,8-10H2,(H,22,23)
InChIKey
YVLXUUNCRVEHPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
2
Molar refractivity
89.49
TPSA
53.09
LogP / Solubility
WLOGP
4.26
MLOGP
3.76
XLogP3
4.8
Consensus LogP
4.27
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble
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)
-1.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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