4-Phenylbutan-2-one

Introduction

CAS No. :	2550-26-7	MDL No. :	MFCD00008790
Formula :	C10H12O	Boiling Point :	-
Linear Structure Formula :	OC(CH3)(CH2CH2C6H5)	InChI Key :	AKGGYBADQZYZPD-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	17355
Synonyms :	4-Penylbutan-2-one;Methyl 2-phenylethyl ketone;4-Phenyl-2-butanone	Chemical Name :	4-Phenylbutan-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.03
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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.85
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) :	-2.12
Solubility :	1.11 mg/ml ; 0.00752 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	2.25 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0446 mg/ml ; 0.000301 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:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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