1-(4-Hydroxyphenyl)-2-methylpropan-1-one

Introduction

CAS No. :	34917-91-4	MDL No. :	MFCD00126925
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUXBPJVVEDIIEO-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	578048
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.27
TPSA :	37.3 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.423 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.264 mg/ml ; 0.00161 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.427 mg/ml ; 0.0026 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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