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CAS 1340541-47-0 4-Methoxyphenyl 2-Azido-4,6-O-benzylidene-2-deoxy-β-D-galactopyranoside molecular structure lightbox
CAS RN: 1340541-47-0

4-Methoxyphenyl 2-Azido-4,6-O-benzylidene-2-deoxy-β-D-galactopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250331 1mg Out of stock 30 business days Inquiry
  • Product code: ICTM2737
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1340541-47-0 / (6S,8S,8aR)-7-azido-6-(4-methoxyphenoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

Standard CAS: 1340541-47-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1340541-47-0
Multi CAS
No
Molecular Formula
C20H21N3O6
Molecular Weight
399.400000
Exact Mass
399.143035
SMILES
COC1=CC=C(C=C1)O[C@H]2C([C@@H]([C@@H]3C(O2)COC(O3)C4=CC=CC=C4)O)N=[N+]=[N-]
InChI
InChI=1S/C20H21N3O6/c1-25-13-7-9-14(10-8-13)27-20-16(22-23-21)17(24)18-15(28-20)11-26-19(29-18)12-5-3-2-4-6-12/h2-10,15-20,24H,11H2,1H3/t15?,16?,17-,18-,19?,20+/m0/s1
InChIKey
HCOPARKYIRRSBS-UEJNMCFMSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
101.23
TPSA
115.14

LogP / Solubility

WLOGP
2.95
MLOGP
2.62
XLogP3
3.2
Consensus LogP
2.92
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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