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

Introduction

CAS No. :	98953-72-1	MDL No. :	MFCD17170050
Formula :	C9H10N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNMHKVQRNMMFOY-UHFFFAOYSA-N
M.W :	178.25	Pubchem ID :	46912036
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.96
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.159 mg/ml ; 0.000891 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0546 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0738 mg/ml ; 0.000414 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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