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CAS 252049-12-0 FMOC-D-LYS(NICOTINOYL)-OH molecular structure lightbox
CAS RN: 252049-12-0

FMOC-D-LYS(NICOTINOYL)-OH

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS252049-12-0
  • Purity/Analytical Methods: >99.0%
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252049-12-0 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(pyridine-3-carbonylamino)hexanoic acid

Standard CAS: 252049-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252049-12-0
Multi CAS
No
Molecular Formula
C27H27N3O5
Molecular Weight
473.500000
Exact Mass
473.195071
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CCCCNC(=O)C4=CN=CC=C4)C(=O)O
InChI
InChI=1S/C27H27N3O5/c31-25(18-8-7-14-28-16-18)29-15-6-5-13-24(26(32)33)30-27(34)35-17-23-21-11-3-1-9-19(21)20-10-2-4-12-22(20)23/h1-4,7-12,14,16,23-24H,5-6,13,15,17H2,(H,29,31)(H,30,34)(H,32,33)/t24-/m1/s1
InChIKey
CRRQIRUSEYKWPF-XMMPIXPASA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
130.05
TPSA
117.62

LogP / Solubility

WLOGP
3.97
MLOGP
3.53
XLogP3
3.7
Consensus LogP
3.73
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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