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CAS 1242933-88-5 FMOC-LYS(5-FAM)-OH molecular structure lightbox
CAS RN: 1242933-88-5

FMOC-LYS(5-FAM)-OH

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6 package records5 with current stock2 grade groups
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Batchno.20251201 100mg In stock Inquiry
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  • Product code: starshine_CAS1242933-88-5
  • Purity/Analytical Methods: >99.0%
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1242933-88-5 / (2S)-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

Standard CAS: 1242933-88-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242933-88-5
Multi CAS
No
Molecular Formula
C42H34N2O10
Molecular Weight
726.700000
Exact Mass
726.221345
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCCCNC(=O)C4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O)C(=O)O
InChI
InChI=1S/C42H34N2O10/c45-24-13-16-33-36(20-24)53-37-21-25(46)14-17-34(37)42(33)32-15-12-23(19-30(32)40(50)54-42)38(47)43-18-6-5-11-35(39(48)49)44-41(51)52-22-31-28-9-3-1-7-26(28)27-8-2-4-10-29(27)31/h1-4,7-10,12-17,19-21,31,35,45-46H,5-6,11,18,22H2,(H,43,47)(H,44,51)(H,48,49)/t35-/m0/s1
InChIKey
ZAGGWQSWIFPNCB-DHUJRADRSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
30
Fraction Csp3
0.19
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
5
Molar refractivity
193.84
TPSA
180.72

LogP / Solubility

WLOGP
6.56
MLOGP
5.83
XLogP3
6.2
Consensus LogP
6.2
Log S (ESOL)
-8.23
Class (ESOL)
Insoluble
Log S (Ali)
-10.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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