tert-Butyl 2-(4-aminophenyl)acetate

Introduction

CAS No. :	174579-31-8	MDL No. :	MFCD06245494
Formula :	C12H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOPUFXZJWLZPLC-UHFFFAOYSA-N
M.W :	207.27	Pubchem ID :	2760930
Synonyms :		Chemical Name :	tert-Butyl 2-(4-aminophenyl)acetate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.17
TPSA :	52.32 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) :	2.41
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.782 mg/ml ; 0.00377 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.381 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.0928 mg/ml ; 0.000448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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