N-Benzyl-N-hydroxy-2,2-dimethylbutanamide

Introduction

CAS No. :	1956370-21-0	MDL No. :	MFCD30738006
Formula :	C13H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AVYVHIKSFXVDBG-UHFFFAOYSA-N
M.W :	221.30	Pubchem ID :	121439991
Synonyms :		Chemical Name :	N-Benzyl-N-hydroxy-2,2-dimethylbutanamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.82
TPSA :	40.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.414 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.228 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.162 mg/ml ; 0.000733 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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