CAS RN: 75899-68-2
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9 package records9 with current stock3 grade groups
- Product code: starshine_CAS75899-68-2
- Purity/Analytical Methods: >99.0%
75899-68-2 / 4-hydroxynon-2-enal
Basic Information
CAS
75899-68-2
Multi CAS
Yes
Molecular Formula
C9H16O2
Molecular Weight
156.220000
Exact Mass
156.115030
InChI
InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+
InChIKey
JVJFIQYAHPMBBX-FNORWQNLSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.35
TPSA
37.3
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.7
Consensus LogP
1.62
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-2.48
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
2
