CAS RN: 73815-21-1
2,6-Dimethyl-7-octene-2,3,6-triol
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS73815-21-1
- Purity/Analytical Methods: >99.0%
73815-21-1 / 2,6-dimethyloct-7-ene-2,3,6-triol
Basic Information
CAS
73815-21-1
Multi CAS
No
Molecular Formula
C10H20O3
Molecular Weight
188.260000
Exact Mass
188.141245
InChI
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3
InChIKey
CNYFGLAROLNGDG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.8
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.36
TPSA
60.69
LogP / Solubility
WLOGP
0.84
MLOGP
0.73
XLogP3
0.4
Consensus LogP
0.66
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately 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)
-3.28
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
2.5
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