301533-59-5|Methyl 4-butyramido-3-methylbenzoate

Introduction

CAS No. :	301533-59-5	MDL No. :	MFCD09839029
Formula :	C13H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RZMQQYDXKPDLJH-UHFFFAOYSA-N
M.W :	235.28	Pubchem ID :	9856104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.61
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.724 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.273 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0203 mg/ml ; 0.0000861 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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