4'-Methylpropiophenone

Introduction

CAS No. :	5337-93-9	MDL No. :	MFCD00009312
Formula :	C10H12O	Boiling Point :	-
Linear Structure Formula :	CH3C6H4COC2H5	InChI Key :	PATYHUUYADUHQS-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	21429
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.41
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.59
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.332 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.393 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0463 mg/ml ; 0.000313 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-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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