2-Amino-N-(3-hydroxypropyl)thiazole-5-carboxamide

Introduction

CAS No. :	1538218-73-3	MDL No. :	MFCD26675806
Formula :	C7H11N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHFVNNAXYNQIEF-UHFFFAOYSA-N
M.W :	201.25	Pubchem ID :	82671174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	50.29
TPSA :	116.48 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) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	21.4 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.63 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	5.29 mg/ml ; 0.0263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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