Benzo[d]thiazole

Introduction

CAS No. :	95-16-9	MDL No. :	MFCD00005775
Formula :	C7H5NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOJUPLGTWVMSFF-UHFFFAOYSA-N
M.W :	135.19	Pubchem ID :	7222
Synonyms :		Chemical Name :	Benzo[d]thiazole

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.62
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	3.27
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.28 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.427 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.156 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310+P330-P305+P351+P338-P312	UN#:	2810
Hazard Statements:	H301+H311-H319-H332-H412	Packing Group:	Ⅲ
GHS Pictogram:

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