[email protected]
CAS 115834-34-9 baishouwubenzophenone molecular structure lightbox
CAS RN: 115834-34-9

baishouwubenzophenone

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260313 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS115834-34-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

115834-34-9 / 1-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl]ethanone

Baishouwubenzophenone | DTXSID60151204 | Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)-

Standard CAS: 115834-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115834-34-9
Multi CAS
No
Molecular Formula
C16H14O6
Molecular Weight
302.280000
Exact Mass
302.079038
SMILES
CC1=C(C=CC(=C1C(=O)C2=C(C=CC(=C2O)C(=O)C)O)O)O
InChI
InChI=1S/C16H14O6/c1-7-10(18)5-6-11(19)13(7)16(22)14-12(20)4-3-9(8(2)17)15(14)21/h3-6,18-21H,1-2H3
InChIKey
VWHLSTXEUJVCHE-UHFFFAOYSA-N
Synonyms
Baishouwubenzophenone DTXSID60151204 Ethanone, 1-(3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxyphenyl)- RefChem:116350 DTXCID2073695

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
77.72
TPSA
115.06

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.4
Consensus LogP
2.21
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97

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
2.5

Customers Also Viewed

Get In Touch

Contact Us