3-(2-Chloro-2-(4-chlorophenyl)vinyl)-2,2-dimethylcyclopropanecarboxylic acid

Introduction

CAS No. :	88419-72-1	MDL No. :	MFCD22421621
Formula :	C14H14Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLKWYZYVQYPFIM-XFFZJAGNSA-N
M.W :	285.17	Pubchem ID :	12892961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.58
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	3.69
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0151 mg/ml ; 0.0000528 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.65
Solubility :	0.00636 mg/ml ; 0.0000223 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.22
Solubility :	0.0172 mg/ml ; 0.0000603 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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