2-Amino-4,6-dichlorobenzothiazole

Introduction

CAS No. :	16582-59-5	MDL No. :	MFCD01123002
Formula :	C7H4Cl2N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UZGRZSHGRZYCQV-UHFFFAOYSA-N
M.W :	219.09	Pubchem ID :	112722
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.04
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.03 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-4.44
Solubility :	0.008 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.85
Solubility :	0.0309 mg/ml ; 0.000141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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