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CAS 123875-01-4 2-phenylsulfanylethyl methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-d icarboxylate molecular structure lightbox
CAS RN: 123875-01-4

2-phenylsulfanylethyl methyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-d icarboxylate

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Batchno.20260529 50mg Out of stock Inquiry
  • Product code: starshine_CAS123875-01-4
  • Purity/Analytical Methods: >99.0%
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123875-01-4 / 3-O-methyl 5-O-(2-phenylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Standard CAS: 123875-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123875-01-4
Multi CAS
No
Molecular Formula
C19H23NO4S
Molecular Weight
361.500000
Exact Mass
361.134779
SMILES
CC1C(=C(NC(=C1C(=O)OCCSC2=CC=CC=C2)C)C)C(=O)OC
InChI
InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
InChIKey
DHCNAWNKZMNTIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.84
TPSA
64.63

LogP / Solubility

WLOGP
3.28
MLOGP
2.91
XLogP3
3.6
Consensus LogP
3.26
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59

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
3

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