CAS RN: 88930-09-0
3-HYDROXYNONANOIC ACID
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS88930-09-0
- Purity/Analytical Methods: >99.0%
88930-09-0 / 3-hydroxynonanoic acid
Basic Information
CAS
88930-09-0
Multi CAS
No
Molecular Formula
C9H18O3
Molecular Weight
174.240000
Exact Mass
174.125594
InChI
InChI=1S/C9H18O3/c1-2-3-4-5-6-8(10)7-9(11)12/h8,10H,2-7H2,1H3,(H,11,12)
InChIKey
XBUXARJOYUQNTC-UHFFFAOYSA-N
Physical Properties
Melting Point
61 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.02
TPSA
57.53
LogP / Solubility
WLOGP
1.79
MLOGP
1.57
XLogP3
2
Consensus LogP
1.79
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.51
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
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