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CAS 21947-32-0 BOC-NLE-OH DCHA molecular structure lightbox
CAS RN: 21947-32-0

BOC-NLE-OH DCHA

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Batchno.20251212 100g In stock Inquiry
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  • Product code: starshine_CAS21947-32-0
  • Purity/Analytical Methods: >99.0%
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21947-32-0 / N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

Standard CAS: 21947-32-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21947-32-0
Multi CAS
No
Molecular Formula
C23H44N2O4
Molecular Weight
412.600000
Exact Mass
412.330108
SMILES
CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C12H23N.C11H21NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h11-13H,1-10H2;8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
InChIKey
BFEVJIUEBDZIJQ-WDBKTSHHSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.91
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
117.2
TPSA
87.66

LogP / Solubility

WLOGP
5.4
MLOGP
4.77
XLogP3
5.4
Consensus LogP
5.19
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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