Ethyl 5-amino-2-methylthiazole-4-carboxylate

Introduction

CAS No. :	31785-05-4	MDL No. :	MFCD07357418
Formula :	C7H10N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HNDBOQZBZYRXMF-UHFFFAOYSA-N
M.W :	186.23	Pubchem ID :	13329095
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.57
TPSA :	93.45 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.685 mg/ml ; 0.00368 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0369 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.92 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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