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CAS 2375541-73-2 Autogramin-1 molecular structure lightbox
CAS RN: 2375541-73-2

Autogramin-1

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Batchno.20250208 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2375541-73-2
  • Purity/Analytical Methods: >99.0%
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2375541-73-2 / tert-butyl 2-[(2,4-dioxo-3-propyl-1H-quinazoline-7-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

Standard CAS: 2375541-73-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2375541-73-2
Multi CAS
No
Molecular Formula
C23H27N5O5S
Molecular Weight
485.600000
Exact Mass
485.173290
SMILES
CCCN1C(=O)C2=C(C=C(C=C2)C(=O)NC3=NC4=C(S3)CN(CC4)C(=O)OC(C)(C)C)NC1=O
InChI
InChI=1S/C23H27N5O5S/c1-5-9-28-19(30)14-7-6-13(11-16(14)25-21(28)31)18(29)26-20-24-15-8-10-27(12-17(15)34-20)22(32)33-23(2,3)4/h6-7,11H,5,8-10,12H2,1-4H3,(H,25,31)(H,24,26,29)
InChIKey
SKCCDKMWKFQCQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
129.53
TPSA
126.39

LogP / Solubility

WLOGP
3.1
MLOGP
2.76
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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