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CAS 21157-12-0 BOC-HYP-OH DCHA molecular structure lightbox
CAS RN: 21157-12-0

BOC-HYP-OH DCHA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250328 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21157-12-0
  • Purity/Analytical Methods: >99.0%
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21157-12-0 / N-cyclohexylcyclohexanamine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

Standard CAS: 21157-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21157-12-0
Multi CAS
No
Molecular Formula
C22H40N2O5
Molecular Weight
412.600000
Exact Mass
412.293722
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C12H23N.C10H17NO5/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h11-13H,1-10H2;6-7,12H,4-5H2,1-3H3,(H,13,14)/t;6-,7+/m.1/s1
InChIKey
UBQLPPZGZHZOAO-LYZYBISQSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.91
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
111.87
TPSA
99.1

LogP / Solubility

WLOGP
3.68
MLOGP
3.27
XLogP3
3.68
Consensus LogP
3.54
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.76
Class (SILICOS-IT)
Slightly soluble

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)
-2.62

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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