5,6-Dimethoxybenzo[d]thiazol-2-amine

Introduction

CAS No. :	6294-52-6	MDL No. :	MFCD01663342
Formula :	C9H10N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJRDZJGBIBLGKB-UHFFFAOYSA-N
M.W :	210.25	Pubchem ID :	94938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.01
TPSA :	85.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.71
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.393 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.085 mg/ml ; 0.000404 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.282 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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