89336-46-9|2-(2-((tert-Butoxycarbonyl)amino)thiazol-4-yl)acetic acid

Introduction

CAS No. :	89336-46-9	MDL No. :	MFCD02682394
Formula :	C10H14N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNUBPLFRRHJPLI-UHFFFAOYSA-N
M.W :	258.29	Pubchem ID :	15480006
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.9
TPSA :	116.76 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.99 mg/ml ; 0.0077 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.102 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.42 mg/ml ; 0.00938 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

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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