1-(4-Methoxyphenyl)cyclopropanecarboxylic acid

Introduction

CAS No. :	16728-01-1	MDL No. :	MFCD00019223
Formula :	C11H12O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCPFQQHADRJANG-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	85575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.86
TPSA :	46.53 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.15 mg/ml ; 0.006 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.98 mg/ml ; 0.0051 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.366 mg/ml ; 0.00191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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