2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol

Introduction

CAS No. :	566169-93-5	MDL No. :	MFCD17018727
Formula :	C14H12N2OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZQAQXZBSGZUUNL-UHFFFAOYSA-N
M.W :	256.32	Pubchem ID :	10171487
Synonyms :		Chemical Name :	2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.38
TPSA :	73.39 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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0111 mg/ml ; 0.0000432 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.0019 mg/ml ; 0.00000743 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.36
Solubility :	0.00113 mg/ml ; 0.00000442 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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