CAS RN: 216309-02-3
6-((7-AMINO-4-METHYLCOUMARIN-3-ACETYL)AMINO)HEXANOIC ACID, SUCCINIMIDYL ESTER
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS216309-02-3
- Purity/Analytical Methods: >99.0%
216309-02-3 / (2,5-dioxopyrrolidin-1-yl) 6-[[2-(7-amino-4-methyl-2-oxochromen-3-yl)acetyl]amino]hexanoate
Basic Information
CAS
216309-02-3
Multi CAS
No
Molecular Formula
C22H25N3O7
Molecular Weight
443.400000
Exact Mass
443.169250
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)N)CC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C22H25N3O7/c1-13-15-7-6-14(23)11-17(15)31-22(30)16(13)12-18(26)24-10-4-2-3-5-21(29)32-25-19(27)8-9-20(25)28/h6-7,11H,2-5,8-10,12,23H2,1H3,(H,24,26)
InChIKey
QYSJBOMZRLAPJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.41
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
2
Molar refractivity
113.99
TPSA
149.01
LogP / Solubility
WLOGP
1.51
MLOGP
1.36
XLogP3
0.4
Consensus LogP
1.09
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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