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CAS 642995-15-1 (1R,2R)-2-(Naphthalene-2,3-dicarboximido)cyclohexanecarboxylic Acid molecular structure lightbox
CAS RN: 642995-15-1

(1R,2R)-2-(Naphthalene-2,3-dicarboximido)cyclohexanecarboxylic Acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260305 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTN0713
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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642995-15-1 / trans-(1R,2R)-2-(1,3-dioxobenzo[f]isoindol-2-yl)cyclohexane-1-carboxylic acid

Standard CAS: 642995-15-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
642995-15-1
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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