4-Phenoxyaniline

Introduction

CAS No. :	139-59-3	MDL No. :	MFCD00007862
Formula :	C12H11NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WOYZXEVUWXQVNV-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	8764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.36
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0853 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.0863 mg/ml ; 0.000466 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.3
Solubility :	0.00937 mg/ml ; 0.0000506 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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