4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline

Introduction

CAS No. :	10205-71-7	MDL No. :	N/A
Formula :	C16H16N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	POFIKJKJPDPHTI-UHFFFAOYSA-N
M.W :	284.38	Pubchem ID :	11129817
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.76
TPSA :	53.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	4.35
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00567 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00183 mg/ml ; 0.00000644 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000541 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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