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CAS 3967-21-3 Z-GLU(OTBU)-OH DCHA molecular structure lightbox
CAS RN: 3967-21-3

Z-GLU(OTBU)-OH DCHA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260428 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3967-21-3
  • Purity/Analytical Methods: >99.0%
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3967-21-3 / N-cyclohexylcyclohexanamine;5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

Standard CAS: 3967-21-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3967-21-3
Multi CAS
Yes
Molecular Formula
C29H46N2O6
Molecular Weight
518.700000
Exact Mass
518.335587
InChI
InChI=1S/C17H23NO6.C12H23N/c1-17(2,3)24-14(19)10-9-13(15(20)21)18-16(22)23-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,21);11-13H,1-10H2
InChIKey
TZJOIDXKFOTKCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
3
Molar refractivity
143.15
TPSA
113.96

LogP / Solubility

WLOGP
5.73
MLOGP
5.08
XLogP3
5.73
Consensus LogP
5.51
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4.5

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