2-(Isopropylamino)-2-oxoacetic acid

Introduction

CAS No. :	29262-57-5	MDL No. :	MFCD06740186
Formula :	C5H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBMFHCMLHQGQEB-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	7183008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.92
TPSA :	66.4 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-0.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	29.8 mg/ml ; 0.227 mol/l
Class :	Very soluble
Log S (Ali) :	-1.26
Solubility :	7.26 mg/ml ; 0.0553 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	119.0 mg/ml ; 0.91 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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