1-(4-Thiazolyl)ethanone

Introduction

CAS No. :	38205-66-2	MDL No. :	MFCD03550493
Formula :	C5H5NOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SUCLFBXGJZQZEH-UHFFFAOYSA-N
M.W :	127.16	Pubchem ID :	3348031
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.31
TPSA :	58.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	2.94 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	2.11 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	3.28 mg/ml ; 0.0258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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