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CAS 208255-80-5 DAPT molecular structure lightbox
CAS RN: 208255-80-5

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  • Product code: ICTD4257
  • Purity/Analytical Methods: >97.0%(HPLC)
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208255-80-5 / tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate

Standard CAS: 208255-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
208255-80-5
Multi CAS
No
Molecular Formula
C23H26F2N2O4
Molecular Weight
432.500000
Exact Mass
432.186064
SMILES
C[C@@H](C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F
InChI
InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1
InChIKey
DWJXYEABWRJFSP-XOBRGWDASA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
110.84
TPSA
84.5

LogP / Solubility

WLOGP
3.21
MLOGP
2.85
XLogP3
3.7
Consensus LogP
3.25
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08

Drug-likeness / Medicinal Chemistry

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

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