3-(3-Chloro-4-methoxyphenyl)propanoic acid

Introduction

CAS No. :	1857-56-3	MDL No. :	MFCD05865217
Formula :	C10H11ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MAYOFTZUJPQKET-UHFFFAOYSA-N
M.W :	214.65	Pubchem ID :	10889272
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.3
TPSA :	46.53 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.469 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.274 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.1 mg/ml ; 0.000467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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