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CAS 198828-72-7 Z-D-TYR(TBU)-OH DCHA molecular structure lightbox
CAS RN: 198828-72-7

Z-D-TYR(TBU)-OH DCHA

  • Product code: SSC-093647
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 198828-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

198828-72-7 / N-cyclohexylcyclohexanamine;(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

Standard CAS: 198828-72-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198828-72-7
Multi CAS
No
Molecular Formula
C33H48N2O5
Molecular Weight
552.700000
Exact Mass
552.356323
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@H](C(=O)O)NC(=O)OCC2=CC=CC=C2.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C21H25NO5.C12H23N/c1-21(2,3)27-17-11-9-15(10-12-17)13-18(19(23)24)22-20(25)26-14-16-7-5-4-6-8-16;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24);11-13H,1-10H2/t18-;/m1./s1
InChIKey
FDNJRKLIHBJXIR-GMUIIQOCSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
158.6
TPSA
96.89

LogP / Solubility

WLOGP
7.03
MLOGP
6.23
XLogP3
7.03
Consensus LogP
6.76
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-9.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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