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CAS 312951-85-2 PROTO-1 molecular structure lightbox
CAS RN: 312951-85-2

PROTO-1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250110 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS312951-85-2
  • Purity/Analytical Methods: >99.0%
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312951-85-2 / 2-[(4-chlorophenyl)carbamoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

Standard CAS: 312951-85-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
312951-85-2
Multi CAS
No
Molecular Formula
C17H19CLN4O2S
Molecular Weight
378.900000
Exact Mass
378.091725
InChI
InChI=1S/C17H19ClN4O2S/c1-2-22-8-7-12-13(9-22)25-16(14(12)15(19)23)21-17(24)20-11-5-3-10(18)4-6-11/h3-6H,2,7-9H2,1H3,(H2,19,23)(H2,20,21,24)
InChIKey
QBLKUVUKIZEWAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
101.59
TPSA
87.46

LogP / Solubility

WLOGP
3.52
MLOGP
3.12
XLogP3
2.8
Consensus LogP
3.15
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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