Di(2-thiazolyl)methanone

Introduction

CAS No. :	55707-55-6	MDL No. :	MFCD25964559
Formula :	C7H4N2OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNWGVJCGMNPJHV-UHFFFAOYSA-N
M.W :	196.25	Pubchem ID :	13331906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.66
TPSA :	99.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	3.75
Consensus Log Po/w :	1.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.315 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.039 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.428 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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