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CAS 1449240-68-9 K145 (hydrochloride) molecular structure lightbox
CAS RN: 1449240-68-9

K145 (hydrochloride)

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7 package records6 with current stock2 grade groups
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Batchno.20260127 5mg / 10mg / 50mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1449240-68-9
  • Purity/Analytical Methods: >99.0%
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1449240-68-9 / (5Z)-3-(2-aminoethyl)-5-[3-(4-butoxyphenyl)propylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

Standard CAS: 1449240-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1449240-68-9
Multi CAS
No
Molecular Formula
C18H25ClN2O3S
Molecular Weight
384.900000
Exact Mass
384.127442
SMILES
CCCCOC1=CC=C(C=C1)CC/C=C\2/C(=O)N(C(=O)S2)CCN.Cl
InChI
InChI=1S/C18H24N2O3S.ClH/c1-2-3-13-23-15-9-7-14(8-10-15)5-4-6-16-17(21)20(12-11-19)18(22)24-16;/h6-10H,2-5,11-13,19H2,1H3;1H/b16-6-;
InChIKey
HADFDMGQKBGVAV-NKBLJONXSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.25
TPSA
72.63

LogP / Solubility

WLOGP
3.76
MLOGP
3.33
XLogP3
3.76
Consensus LogP
3.62
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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