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CAS 145447-78-5 L2 molecular structure lightbox
CAS RN: 145447-78-5

L2

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250422 1g Out of stock 30 business days Inquiry
  • Product code: ICTL0324
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145447-78-5 / sodium [(3S,4R,5S,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate

Standard CAS: 145447-78-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145447-78-5
Multi CAS
No
Molecular Formula
C14H24NNaO14S
Molecular Weight
485.400000
Exact Mass
485.081520
SMILES
CC(=O)N[C@H]1[C@H]([C@@H](C(O[C@H]1O)COS(=O)(=O)[O-])O[C@H]2[C@H]([C@H]([C@H](C(O2)CO)O)O)O)O.[Na+]
InChI
InChI=1S/C14H25NO14S.Na/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14;/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25);/q;+1/p-1/t5?,6?,7-,8-,9+,10-,11-,12+,13+,14-;/m0./s1
InChIKey
HYBYWGBGWQCPKW-NVKSKNAHSA-M

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.93
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
7
Molar refractivity
88.78
TPSA
244.6

LogP / Solubility

WLOGP
-8.76
MLOGP
-7.68
XLogP3
-8.76
Consensus LogP
-8.4
Log S (ESOL)
3.13
Class (ESOL)
Highly soluble
Log S (Ali)
2.79
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.62
Class (SILICOS-IT)
Highly 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)
-11.9

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
7.5

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