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CAS 125043-04-1 FMOC-D-ALA-OPFP molecular structure lightbox
CAS RN: 125043-04-1

FMOC-D-ALA-OPFP

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  • Product code: starshine_CAS125043-04-1
  • Purity/Analytical Methods: >99.0%
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125043-04-1 / (2,3,4,5,6-pentafluorophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

Standard CAS: 125043-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125043-04-1
Multi CAS
No
Molecular Formula
C24H16F5NO4
Molecular Weight
477.400000
Exact Mass
477.099949
SMILES
C[C@H](C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C24H16F5NO4/c1-11(23(31)34-22-20(28)18(26)17(25)19(27)21(22)29)30-24(32)33-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,30,32)/t11-/m1/s1
InChIKey
CJXZXBGKOSXBFR-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
109.53
TPSA
64.63

LogP / Solubility

WLOGP
5.21
MLOGP
4.62
XLogP3
5.4
Consensus LogP
5.08
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

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

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