Methyl 4-(4-aminophenyl)butanoate

Introduction

CAS No. :	20637-09-6	MDL No. :	MFCD07366753
Formula :	C11H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CLKHQWJXESOLCJ-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	88628
Synonyms :

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 :	1.0
Molar Refractivity :	56.33
TPSA :	52.32 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.879 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.293 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.09 mg/ml ; 0.000466 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

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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