N-Isobutylpropionamide

Introduction

CAS No. :	5827-75-8	MDL No. :	MFCD01345651
Formula :	C7H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTVUDNOFBZLOHM-UHFFFAOYSA-N
M.W :	129.20	Pubchem ID :	347479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.76
TPSA :	29.1 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	7.76 mg/ml ; 0.0601 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	3.62 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	1.78 mg/ml ; 0.0137 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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