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CAS 74912-33-7 74912-33-7 molecular structure lightbox
CAS RN: 74912-33-7

74912-33-7

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS74912-33-7
  • Purity/Analytical Methods: >99.0%
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74912-33-7 / nona-1,8-dien-5-one

Standard CAS: 74912-33-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
74912-33-7
Multi CAS
No
Molecular Formula
C9H14O
Molecular Weight
138.210000
Exact Mass
138.104465
InChI
InChI=1S/C9H14O/c1-3-5-7-9(10)8-6-4-2/h3-4H,1-2,5-8H2
InChIKey
YMNUETQQDKREEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
43.87
TPSA
17.07

LogP / Solubility

WLOGP
2.49
MLOGP
2.18
XLogP3
2
Consensus LogP
2.22
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-1.8

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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