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CAS 198828-94-3 Z-ALLO-THR(TBU)-OH DCHA molecular structure lightbox
CAS RN: 198828-94-3

Z-ALLO-THR(TBU)-OH DCHA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260518 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS198828-94-3
  • Purity/Analytical Methods: >99.0%
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198828-94-3 / N-cyclohexylcyclohexanamine;(2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoic acid

Standard CAS: 198828-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198828-94-3
Multi CAS
No
Molecular Formula
C28H46N2O5
Molecular Weight
490.700000
Exact Mass
490.340673
SMILES
C[C@@H]([C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1)OC(C)(C)C.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C16H23NO5.C12H23N/c1-11(22-16(2,3)4)13(14(18)19)17-15(20)21-10-12-8-6-5-7-9-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,11,13H,10H2,1-4H3,(H,17,20)(H,18,19);11-13H,1-10H2/t11-,13-;/m0./s1
InChIKey
STGGZKHUOOUVBV-JZKFLRDJSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
138.37
TPSA
96.89

LogP / Solubility

WLOGP
5.81
MLOGP
5.15
XLogP3
5.81
Consensus LogP
5.59
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.63
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.59

Drug-likeness / Medicinal Chemistry

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

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