2-Amino-2,3-dimethylbutyramide

Introduction

CAS No. :	40963-14-2	MDL No. :	MFCD02682920
Formula :	C6H14N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YCPQUHCGFDFLSI-UHFFFAOYSA-N
M.W :	130.19	Pubchem ID :	9793773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.61
TPSA :	69.11 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.31
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	-0.55
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	54.7 mg/ml ; 0.42 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	21.9 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	60.5 mg/ml ; 0.465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

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

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