2-Amino-5-methylthiazole-4-carbaldehyde

Introduction

CAS No. :	482584-88-3	MDL No. :	MFCD18821080
Formula :	C5H6N2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VFZYAYKDKTZKMV-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	45083446
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.87
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.82
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	0.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	3.82 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.01 mg/ml ; 0.00708 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	8.07 mg/ml ; 0.0568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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