CAS RN: 642995-16-2
(1S,2S)-2-(Naphthalene-2,3-dicarboximido)cyclohexanecarboxylic Acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260319 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTN0714
- Purity/Analytical Methods: >98.0%(T)(HPLC)
642995-16-2 / trans-(1R,2R)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid
Basic Information
CAS
642995-16-2
Multi CAS
Yes
Molecular Formula
C19H17NO4
Molecular Weight
323.300000
Exact Mass
323.115758
InChI
InChI=1S/C19H17NO4/c21-17-14-9-11-5-1-2-6-12(11)10-15(14)18(22)20(17)16-8-4-3-7-13(16)19(23)24/h1-2,5-6,9-10,13,16H,3-4,7-8H2,(H,23,24)/t13-,16-/m1/s1
InChIKey
RPVXICJCKYVHHZ-CZUORRHYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.32
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.83
TPSA
74.68
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3.1
Consensus LogP
2.97
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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