CAS RN: 125700-33-6
N-(9-FLUORENYLMETHOXYCARBONYL)GLYCINE-1-13C-15N
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS125700-33-6
- Purity/Analytical Methods: >99.0%
125700-33-6 / 2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)acetic acid
Basic Information
CAS
125700-33-6
Multi CAS
No
Molecular Formula
C17H15NO4
Molecular Weight
298.300000
Exact Mass
298.097143
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)[15NH]CC(=O)O
InChI
InChI=1S/C17H15NO4/c19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)/i18+1
InChIKey
NDKDFTQNXLHCGO-CPZJZEHKSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
80.71
TPSA
75.63
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
2.7
Consensus LogP
2.54
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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