56354-98-4 6-Aminobenzo[d]thiazol-2(3H)-one

Introduction

CAS No. :	56354-98-4	MDL No. :	MFCD07792930
Formula :	C7H6N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLYCLRFHPKKUBR-UHFFFAOYSA-N
M.W :	166.20	Pubchem ID :	6453329
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 :	2.0
Molar Refractivity :	46.85
TPSA :	87.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.16 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.524 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.514 mg/ml ; 0.00309 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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