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CAS 380191-48-0 3-(7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 380191-48-0

3-(7-METHYL-4-OXO-3,4,5,6,7,8-HEXAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-2-YL)PROPANOIC ACID

  • Product code: SSC-145455
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 380191-48-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

380191-48-0 / 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoic acid

Standard CAS: 380191-48-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
380191-48-0
Multi CAS
Yes
Molecular Formula
C14H16N2O3S
Molecular Weight
292.360000
Exact Mass
292.088164
InChI
InChI=1S/C14H16N2O3S/c1-7-2-3-8-9(6-7)20-14-12(8)13(19)15-10(16-14)4-5-11(17)18/h7H,2-6H2,1H3,(H,17,18)(H,15,16,19)
InChIKey
VDFFHFONVBJIEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
77.39
TPSA
83.05

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
1.8
Consensus LogP
1.94
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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