Basic information about inhibitors

IPAD-DB ID	C00221
Name	Rhodamine B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 3 1 C l N 2 O 3
Molecular Weight	479.0g/mol
IUPAC Name	[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium, chloride
InChI	InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32, /h9-18H, 5-8H2, 1-4H3, 1H
InChIKey	PYWVYCXTNDRMGF-UHFFFAOYSA-N
Canonical SMILES	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
PubChem CID	6694
DrugBank Accession Number	-
CAS Registry Number	81-88-9

Biological activity data

Ki	-
EC50	-
IC50	309.61 ± 92.50 μM(Aβ42 oligomers)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42 oligomers  and fibrils
Effects	-
Research Models	In Vitro
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	479.01
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	479.3
Density(Computed by ADMETlab 2.0)	0.925
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.292
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.217
LogD(Computed by ADMETlab 2.0)	3.802

ADMET properties

logP(Computed by ADMETlab 2.0)	2.56
TPSA(Computed by SwissADME)	56.69 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	7

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-7.84 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: MR>130
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.85