CAS RN: 446044-44-6
(1R,2R)-2-(Anthracene-2,3-dicarboximido)cyclohexanecarboxylic Acid
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: ICTA1657
- Purity/Analytical Methods: >98.0%(T)
446044-44-6 / trans-(1R,2R)-2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)cyclohexane-1-carboxylic acid
Basic Information
CAS
446044-44-6
Multi CAS
Yes
Molecular Formula
C23H19NO4
Molecular Weight
373.400000
Exact Mass
373.131408
InChI
InChI=1S/C23H19NO4/c25-21-18-11-15-9-13-5-1-2-6-14(13)10-16(15)12-19(18)22(26)24(21)20-8-4-3-7-17(20)23(27)28/h1-2,5-6,9-12,17,20H,3-4,7-8H2,(H,27,28)/t17-,20-/m1/s1
InChIKey
IIJKRPVAVXANME-YLJYHZDGSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
14
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
105.34
TPSA
74.68
LogP / Solubility
WLOGP
4.23
MLOGP
3.75
XLogP3
4.4
Consensus LogP
4.13
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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