CAS RN: 163438-05-9
(R)-(-)-N-(1-(1-NAPHTHYL)ETHYL)PHTHALAMI C ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260301 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS163438-05-9
- Purity/Analytical Methods: >99.0%
163438-05-9 / 2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid
Basic Information
CAS
163438-05-9
Multi CAS
No
Molecular Formula
C20H17NO3
Molecular Weight
319.400000
Exact Mass
319.120843
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C20H17NO3/c1-13(15-12-6-8-14-7-2-3-9-16(14)15)21-19(22)17-10-4-5-11-18(17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/t13-/m1/s1
InChIKey
ZEKKAEAOTSMLNW-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.1
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
93.23
TPSA
66.4
LogP / Solubility
WLOGP
4.03
MLOGP
3.56
XLogP3
3.9
Consensus LogP
3.83
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.56
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
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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