5-(Benzo[d]Thiazol-2-yl)-2-chloroaniline

Introduction

CAS No. :	292644-34-9	MDL No. :	MFCD02063068
Formula :	C13H9ClN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IRRAMJXBKRGJME-UHFFFAOYSA-N
M.W :	260.74	Pubchem ID :	721017
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.47
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.21
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.76

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 :	0.00525 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.33
Solubility :	0.00122 mg/ml ; 0.00000468 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000467 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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