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CAS 304853-42-7 NSP989 molecular structure lightbox
CAS RN: 304853-42-7

NSP989

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250926 2mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS304853-42-7
  • Purity/Analytical Methods: >99.0%
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304853-42-7 / 5-(4,4-dimethyl-2-sulfanylidene-1H-3,1-benzoxazin-6-yl)-1-methylpyrrole-2-carbonitrile

Standard CAS: 304853-42-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
304853-42-7
Multi CAS
Yes
Molecular Formula
C16H15N3OS
Molecular Weight
297.400000
Exact Mass
297.093583
InChI
InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
InChIKey
PYVFWTPEBMRKSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.9
TPSA
49.98

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
2.7
Consensus LogP
3.11
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03

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
2.5

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