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CAS 933456-75-8 N-[(1R,2R)-2-aMinocyclohexyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea molecular structure lightbox
CAS RN: 933456-75-8

N-[(1R,2R)-2-aMinocyclohexyl]-N’-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-Thiourea

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250116 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS933456-75-8
  • Purity/Analytical Methods: >99.0%
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933456-75-8 / [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1R,2R)-2-aminocyclohexyl]carbamothioylamino]oxan-2-yl]methyl acetate

Standard CAS: 933456-75-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
933456-75-8
Multi CAS
Yes
Molecular Formula
C21H33N3O9S
Molecular Weight
503.600000
Exact Mass
503.193751
InChI
InChI=1S/C21H33N3O9S/c1-10(25)29-9-16-17(30-11(2)26)18(31-12(3)27)19(32-13(4)28)20(33-16)24-21(34)23-15-8-6-5-7-14(15)22/h14-20H,5-9,22H2,1-4H3,(H2,23,24,34)/t14-,15-,16-,17-,18+,19-,20-/m1/s1
InChIKey
JSUQXDLAAYLMNS-BYXVQRNISA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.76
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
3
Molar refractivity
121.06
TPSA
164.51

LogP / Solubility

WLOGP
-0.2
MLOGP
-0.14
Consensus LogP
-0.11
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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