1-(3,5-Dimethoxyphenyl)heptan-1-one

Introduction

CAS No. :	39192-51-3	MDL No. :	MFCD03790005
Formula :	C15H22O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMEATOMLFIVSDA-UHFFFAOYSA-N
M.W :	250.33	Pubchem ID :	3522587
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.66
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) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.55
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0586 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.00892 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.0024 mg/ml ; 0.00000959 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.17

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2811
Hazard Statements:	H301-H317-H413	Packing Group:	Ⅲ
GHS Pictogram:

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