2-Amino-5-chlorobenzothiazole

Introduction

CAS No. :	20358-00-3	MDL No. :	MFCD00205355
Formula :	C7H5ClN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AVVSRALHGMVQQW-UHFFFAOYSA-N
M.W :	184.65	Pubchem ID :	30120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	49.03
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.076 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0223 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.109 mg/ml ; 0.000593 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319-H335	Packing Group:
GHS Pictogram:

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