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CAS 15446-43-2 NEAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 15446-43-2

NEAMINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260111 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS15446-43-2
  • Purity/Analytical Methods: >99.0%
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15446-43-2 / (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxyoxane-3,4-diol;tetrahydrochloride

Standard CAS: 15446-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15446-43-2
Multi CAS
No
Molecular Formula
C12H30Cl4N4O6
Molecular Weight
468.200000
Exact Mass
468.088995
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N.Cl.Cl.Cl.Cl
InChI
InChI=1S/C12H26N4O6.4ClH/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20;;;;/h3-12,17-20H,1-2,13-16H2;4*1H/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-;;;;/m1..../s1
InChIKey
YHGAXELMYJIVJN-OXGCEHIISA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
8
Molar refractivity
104.15
TPSA
203.46

LogP / Solubility

WLOGP
-3.43
MLOGP
-2.98
XLogP3
-3.43
Consensus LogP
-3.28
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.22
Class (SILICOS-IT)
Very 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)
-8.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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