CAS RN: 125697-93-0
LAVENDUSTIN C
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260625 | 5mg / 1mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS125697-93-0
- Purity/Analytical Methods: >99.0%
125697-93-0 / 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoic acid
Basic Information
CAS
125697-93-0
Multi CAS
No
Molecular Formula
C14H13NO5
Molecular Weight
275.260000
Exact Mass
275.079373
SMILES
C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O
InChI
InChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)
InChIKey
LULATDWLDJOKCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
5
Molar refractivity
72.16
TPSA
110.02
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2.4
Consensus LogP
2.13
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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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