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CAS 1226759-47-2 LCL521 dihydrochloride molecular structure lightbox
CAS RN: 1226759-47-2

LCL521 dihydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250720 5mg / 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1226759-47-2
  • Purity/Analytical Methods: >99.0%
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1226759-47-2 / [(2R,3R)-3-[2-(dimethylamino)acetyl]oxy-3-(4-nitrophenyl)-2-(tetradecanoylamino)propyl] 2-(dimethylamino)acetate;dihydrochloride

Standard CAS: 1226759-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226759-47-2
Multi CAS
No
Molecular Formula
C31H54Cl2N4O7
Molecular Weight
665.700000
Exact Mass
664.336956
SMILES
CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])OC(=O)CN(C)C.Cl.Cl
InChI
InChI=1S/C31H52N4O7.2ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)32-27(24-41-29(37)22-33(2)3)31(42-30(38)23-34(4)5)25-18-20-26(21-19-25)35(39)40;;/h18-21,27,31H,6-17,22-24H2,1-5H3,(H,32,36);2*1H/t27-,31-;;/m1../s1
InChIKey
RGUSRMLMLNVDSF-QJCVVZHISA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
23
H-bond acceptors
9
H-bond donors
1
Molar refractivity
177.5
TPSA
131.32

LogP / Solubility

WLOGP
5.88
MLOGP
5.23
XLogP3
5.88
Consensus LogP
5.66
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.62
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)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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