7-Methoxy-7-oxoheptanoic acid

Introduction

CAS No. :	20291-40-1	MDL No. :	MFCD00040445
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YOLQOHRXBGFZED-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	88467
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.63
TPSA :	63.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	13.2 mg/ml ; 0.0759 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.84 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	7.76 mg/ml ; 0.0446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P333+P313-P363-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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