CAS RN: 593-40-8
PETROSELAIDIC ACID
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS593-40-8
- Purity/Analytical Methods: >99.0%
593-40-8 / octadec-6-enoic acid
Basic Information
CAS
593-40-8
Multi CAS
Yes
Molecular Formula
C18H34O2
Molecular Weight
282.500000
Exact Mass
282.255880
InChI
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)
InChIKey
CNVZJPUDSLNTQU-UHFFFAOYSA-N
Physical Properties
Melting Point
29.8 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
15
H-bond acceptors
1
H-bond donors
1
Molar refractivity
87.09
TPSA
37.3
LogP / Solubility
WLOGP
6.11
MLOGP
5.39
XLogP3
7.3
Consensus LogP
6.27
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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