3-(2-Chloro-4-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)styryl)benzoic acid

Introduction

CAS No. :	278779-30-9	MDL No. :	MFCD09971006
Formula :	C28H22Cl3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYTNEISLBIENSA-MDZDMXLPSA-N
M.W :	542.84	Pubchem ID :	9893571
Synonyms :		Chemical Name :	3-(2-Chloro-4-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)styryl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.14
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	144.86
TPSA :	72.56 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.36
Log Po/w (XLOGP3) :	8.34
Log Po/w (WLOGP) :	8.5
Log Po/w (MLOGP) :	5.57
Log Po/w (SILICOS-IT) :	8.49
Consensus Log Po/w :	7.05

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-8.4
Solubility :	0.00000214 mg/ml ; 0.0000000039 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.73
Solubility :	0.000000101 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.84
Solubility :	0.0000000078 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H413	Packing Group:	N/A
GHS Pictogram:

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