1-Phenylhexan-3-one

Introduction

CAS No. :	29898-25-7	MDL No. :	MFCD00027144
Formula :	C12H16O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CWWWHACKSNBBMU-UHFFFAOYSA-N
M.W :	176.26	Pubchem ID :	122502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.64
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.423 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.377 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.00789 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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