3-Ethyl-2-(2-(phenylamino)vinyl)benzo[d]thiazol-3-ium iodide

Introduction

CAS No. :	60126-86-5	MDL No. :	MFCD01232746
Formula :	C17H17IN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIBSJLLOCATOHR-UHFFFAOYSA-N
M.W :	408.30	Pubchem ID :	11958703
Synonyms :		Chemical Name :	3-Ethyl-2-(2-(phenylamino)vinyl)benzo[d]thiazol-3-ium iodide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.16
TPSA :	44.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	5.67
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	3.81
Log Po/w (SILICOS-IT) :	4.44
Consensus Log Po/w :	3.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.21
Solubility :	0.000253 mg/ml ; 0.000000619 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.36
Solubility :	0.000177 mg/ml ; 0.000000434 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.00104 mg/ml ; 0.00000254 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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