Bis(benzo[d]thiazol-2-yl)methanone

Introduction

CAS No. :	4464-60-2	MDL No. :	MFCD09836630
Formula :	C15H8N2OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLMKKZCKMXLQIL-UHFFFAOYSA-N
M.W :	296.37	Pubchem ID :	622746
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.67
TPSA :	99.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	5.64
Consensus Log Po/w :	3.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.00163 mg/ml ; 0.00000549 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.66
Solubility :	0.0000649 mg/ml ; 0.000000219 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000297 mg/ml ; 0.000001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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