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CAS 1354018-60-2 (S)-1-(6-Ethoxy-2-Methylsulfanyl-pyriMidin-4-yl)-pyrrolidin-3-ol molecular structure lightbox
CAS RN: 1354018-60-2

(S)-1-(6-Ethoxy-2-Methylsulfanyl-pyriMidin-4-yl)-pyrrolidin-3-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250122 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354018-60-2
  • Purity/Analytical Methods: >99.0%
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1354018-60-2 / (3S)-1-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-ol

Standard CAS: 1354018-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354018-60-2
Multi CAS
No
Molecular Formula
C11H17N3O2S
Molecular Weight
255.340000
Exact Mass
255.104148
SMILES
CCOC1=NC(=NC(=C1)N2CC[C@@H](C2)O)SC
InChI
InChI=1S/C11H17N3O2S/c1-3-16-10-6-9(12-11(13-10)17-2)14-5-4-8(15)7-14/h6,8,15H,3-5,7H2,1-2H3/t8-/m0/s1
InChIKey
AHLKGYNZBNEUTI-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
67.82
TPSA
58.48

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
1.7
Consensus LogP
1.3
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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