2-3-4-Trimethxoyacetophenone

Introduction

CAS No. :	13909-73-4	MDL No. :	MFCD00008726
Formula :	C11H14O4	Boiling Point :	-
Linear Structure Formula :	C6H2(OCH3)3COCH3	InChI Key :	PKNAATJMQOUREZ-UHFFFAOYSA-N
M.W :	210.23	Pubchem ID :	83810
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.11
TPSA :	44.76 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.32 mg/ml ; 0.00628 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.38 mg/ml ; 0.00657 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.158 mg/ml ; 0.000753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 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:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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