4-(Butylamino)benzoic acid

Introduction

CAS No. :	4740-24-3	MDL No. :	MFCD00002536
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	C4H9NHC6H4CO2H	InChI Key :	YCCRFDDXAVMSLM-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	95946
Synonyms :		Chemical Name :	4-(Butylamino)benzoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.13
TPSA :	49.33 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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.137 mg/ml ; 0.000711 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.0159 mg/ml ; 0.0000824 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0723 mg/ml ; 0.000374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

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

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