CAS RN: 65405-80-3
CROTONIC ACID CIS-3-HEXEN-1-YL ESTER
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS65405-80-3
- Purity/Analytical Methods: >99.0%
65405-80-3 / hex-3-enyl but-2-enoate
Basic Information
CAS
65405-80-3
Multi CAS
Yes
Molecular Formula
C10H16O2
Molecular Weight
168.230000
Exact Mass
168.115030
InChI
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4-6,8H,3,7,9H2,1-2H3/b6-5-,8-4+
InChIKey
KITGYVIOYOCIIE-QNMAEOQASA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
49.82
TPSA
26.3
LogP / Solubility
WLOGP
2.46
MLOGP
2.16
XLogP3
2.7
Consensus LogP
2.44
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
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)
-2
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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