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CAS 81122-95-4 Nsc121218 molecular structure lightbox
CAS RN: 81122-95-4

Nsc121218

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250527 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS81122-95-4
  • Purity/Analytical Methods: >99.0%
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81122-95-4 / 5-hex-2-ynylidenefuran-2-one

Standard CAS: 81122-95-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81122-95-4
Multi CAS
Yes
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
InChI
InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,2-3H2,1H3
InChIKey
PHUPYFCPQIPDNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46
TPSA
26.3

LogP / Solubility

WLOGP
1.79
MLOGP
1.57
XLogP3
2.5
Consensus LogP
1.95
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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