(Z)-2-Amino-5-(4-hydroxybenzylidene)thiazol-4(5H)-one

Introduction

CAS No. :	1198097-97-0	MDL No. :	MFCD05885480
Formula :	C10H8N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	220.25	Pubchem ID :	-
Synonyms :		Chemical Name :	(Z)-2-Amino-5-(4-hydroxybenzylidene)thiazol-4(5H)-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.57
TPSA :	100.98 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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	1.97
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.891 mg/ml ; 0.00404 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.124 mg/ml ; 0.000564 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.953 mg/ml ; 0.00433 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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