CAS RN: 40165-89-7
rac-3-Hydroxyheptadecanoic Acid
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS40165-89-7
- Purity/Analytical Methods: >99.0%
40165-89-7 / 3-hydroxyheptadecanoic acid
Basic Information
CAS
40165-89-7
Multi CAS
Yes
Molecular Formula
C17H34O3
Molecular Weight
286.400000
Exact Mass
286.250795
InChI
InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)
InChIKey
FWZUXWSQLNHYIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.94
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
2
Molar refractivity
83.95
TPSA
57.53
LogP / Solubility
WLOGP
4.91
MLOGP
4.33
XLogP3
6.3
Consensus LogP
5.18
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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