CAS RN: 16574-43-9
Bromopyrogallol Red
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTD0207
16574-43-9 / 2',7'-dibromo-1,1-dioxospiro[2,1lambda6-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol
Basic Information
CAS
16574-43-9
Multi CAS
No
Molecular Formula
C19H10Br2O8S
Molecular Weight
558.200000
Exact Mass
557.844260
SMILES
C1=CC=C2C(=C1)C3(C4=CC(=C(C(=C4OC5=C(C(=C(C=C53)Br)O)O)O)O)Br)OS2(=O)=O
InChI
InChI=1S/C19H10Br2O8S/c20-10-5-8-17(15(24)13(10)22)28-18-9(6-11(21)14(23)16(18)25)19(8)7-3-1-2-4-12(7)30(26,27)29-19/h1-6,22-25H
InChIKey
QFXYYBXMARTXHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.05
H-bond acceptors
8
H-bond donors
4
Molar refractivity
109.61
TPSA
133.52
LogP / Solubility
WLOGP
4.15
MLOGP
3.7
XLogP3
3.5
Consensus LogP
3.78
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
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)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
Safety & Transport
Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
