2-(4-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid

Introduction

CAS No. :	52214-84-3	MDL No. :	MFCD00467135
Formula :	C13H14Cl2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPSRODZRAIWAKH-UHFFFAOYSA-N
M.W :	289.15	Pubchem ID :	2763
Synonyms :	Win35833;WIN 35,833;CCRIS 173;BRN 1984981;(±)-Ciprofibrate	Chemical Name :	2-(4-(2,2-Dichlorocyclopropyl)phenoxy)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.26
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	2.65
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0491 mg/ml ; 0.00017 mol/l
Class :	Soluble
Log S (Ali) :	-4.08
Solubility :	0.0242 mg/ml ; 0.0000837 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0205 mg/ml ; 0.000071 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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