[email protected]
CAS 18490-95-4 BREVIFOLINCARBOXYLICACID molecular structure lightbox
CAS RN: 18490-95-4

BREVIFOLINCARBOXYLICACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250226 5mg Out of stock Inquiry
  • Product code: starshine_CAS18490-95-4
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

18490-95-4 / 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid

Standard CAS: 18490-95-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18490-95-4
Multi CAS
No
Molecular Formula
C13H8O8
Molecular Weight
292.200000
Exact Mass
292.021917
SMILES
C1C(C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O
InChI
InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)
InChIKey
JFJWMFPFMLRLMI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
4
Molar refractivity
66.8
TPSA
145.27

LogP / Solubility

WLOGP
0.66
MLOGP
0.6
XLogP3
-0.4
Consensus LogP
0.29
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us