1-(P-Methoxyphenyl)-1-buten-3-one

Introduction

CAS No. :	943-88-4	MDL No. :	MFCD00017251
Formula :	C11H12O2	Boiling Point :	-
Linear Structure Formula :	CH3OC6H4CHCHC(CH3)O	InChI Key :	WRRZKDVBPZBNJN-ONEGZZNKSA-N
M.W :	176.21	Pubchem ID :	736889
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.84
TPSA :	26.3 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) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.566 mg/ml ; 0.00321 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.642 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.199 mg/ml ; 0.00113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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

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