[email protected]
CAS 18412-96-9 GB-2a molecular structure lightbox
CAS RN: 18412-96-9

GB-2a

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS18412-96-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

18412-96-9 / (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one

Standard CAS: 18412-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18412-96-9
Multi CAS
No
Molecular Formula
C30H22O11
Molecular Weight
558.500000
Exact Mass
558.116212
SMILES
C1[C@H](OC2=C(C(=CC(=C2C1=O)O)O)[C@@H]3[C@H](OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)O
InChI
InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2/t22-,27-,29+/m0/s1
InChIKey
IMIXFUXOSFSXPC-DETITRACSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
7
Molar refractivity
140.18
TPSA
194.21

LogP / Solubility

WLOGP
4.43
MLOGP
3.94
XLogP3
4.2
Consensus LogP
4.19
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.33
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Customers Also Viewed

Get In Touch

Contact Us