2,2-Dimethoxy-2-phenylacetophenone

Introduction

CAS No. :	24650-42-8	MDL No. :	MFCD00008475
Formula :	C16H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWVGIHKZDCUPEU-UHFFFAOYSA-N
M.W :	256.30	Pubchem ID :	90571
Synonyms :		Chemical Name :	2,2-Dimethoxy-2-phenylacetophenone

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.79
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.095 mg/ml ; 0.000371 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.11 mg/ml ; 0.000428 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.17
Solubility :	0.00173 mg/ml ; 0.00000675 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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