4-(Phenylamino)phenol

Introduction

CAS No. :	122-37-2	MDL No. :	MFCD00020142
Formula :	C12H11NO	Boiling Point :	-
Linear Structure Formula :	HN(C6H5)C6H4OH	InChI Key :	JTTMYKSFKOOQLP-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	31208
Synonyms :		Chemical Name :	4-(Phenylamino)phenol

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 :	2.0
Molar Refractivity :	58.01
TPSA :	32.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.1 mg/ml ; 0.00054 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.13 mg/ml ; 0.0007 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.00753 mg/ml ; 0.0000406 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

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

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