4-Phenylbut-3-en-2-one

Introduction

CAS No. :	122-57-6	MDL No. :	MFCD00008779
Formula :	C10H10O	Boiling Point :	-
Linear Structure Formula :	CH3C(O)CHCHC6H5	InChI Key :	BWHOZHOGCMHOBV-BQYQJAHWSA-N
M.W :	146.19	Pubchem ID :	637759
Synonyms :	Benzalacetone	Chemical Name :	4-Phenylbut-3-en-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.35
TPSA :	17.07 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.696 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.28 mg/ml ; 0.00876 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.231 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312-P302+P352-P305+P351+P338-P333+P313-P337+P313-P362+P364-P403-P501	UN#:	N/A
Hazard Statements:	H302-H315-H317	Packing Group:	N/A
GHS Pictogram:

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