4-Amino-2-(benzo[d]thiazol-2-yl)phenol

Introduction

CAS No. :	30616-38-7	MDL No. :	MFCD00197455
Formula :	C13H10N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBRCBHVOYDSGKZ-UHFFFAOYSA-N
M.W :	242.30	Pubchem ID :	738658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.48
TPSA :	87.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0267 mg/ml ; 0.00011 mol/l
Class :	Soluble
Log S (Ali) :	-4.73
Solubility :	0.00454 mg/ml ; 0.0000187 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00669 mg/ml ; 0.0000276 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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