1-(2-Amino-5-methylthiazol-4-yl)ethanone

Introduction

CAS No. :	40353-62-6	MDL No. :	MFCD08692000
Formula :	C6H8N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKWHVCYMDPRLLR-UHFFFAOYSA-N
M.W :	156.21	Pubchem ID :	28065682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.68
TPSA :	84.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	2.75 mg/ml ; 0.0176 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.654 mg/ml ; 0.00419 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	3.55 mg/ml ; 0.0227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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