CAS RN: 74784-20-6
13(S)-HOTRE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS74784-20-6
- Purity/Analytical Methods: >99.0%
74784-20-6 / 13-hydroxyoctadeca-6,9,11-trienoic acid
Basic Information
CAS
74784-20-6
Multi CAS
Yes
Molecular Formula
C18H30O3
Molecular Weight
294.400000
Exact Mass
294.219495
InChI
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/b6-4-,9-7-,15-12+/t17-/m0/s1
InChIKey
HNBLUNXZQNJFRB-KYLWABQHSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.61
Rotatable bonds
13
H-bond acceptors
2
H-bond donors
2
Molar refractivity
88.29
TPSA
57.53
LogP / Solubility
WLOGP
4.63
MLOGP
4.09
XLogP3
4.7
Consensus LogP
4.47
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.98
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)
-1.23
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
3
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