CAS RN: 573-40-0
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS573-40-0
- Purity/Analytical Methods: >99.0%
573-40-0 / 2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
Basic Information
CAS
573-40-0
Multi CAS
No
Molecular Formula
C19H30O4
Molecular Weight
322.400000
Exact Mass
322.214409
InChI
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
InChIKey
AMKNOBHCKRZHIO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.68
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.46
TPSA
74.6
LogP / Solubility
WLOGP
5.09
MLOGP
4.5
XLogP3
6.5
Consensus LogP
5.36
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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