2-Amino-6,7-dihydrobenzo[d]thiazol-4(5H)-one

Introduction

CAS No. :	36234-66-9	MDL No. :	MFCD21117211
Formula :	C7H8N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AYSCUQOLIIAARX-UHFFFAOYSA-N
M.W :	168.22	Pubchem ID :	21941906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.37
TPSA :	84.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	2.15 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.625 mg/ml ; 0.00371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.99 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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

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