5-Chloro-2-(2,4-dichlorophenoxy)phenol

Introduction

CAS No. :	3380-34-5	MDL No. :	MFCD00800992
Formula :	C12H7Cl3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEFQLINVKFYRCS-UHFFFAOYSA-N
M.W :	289.54	Pubchem ID :	5564
Synonyms :	Irgasan;Cloxifenolum	Chemical Name :	5-Chloro-2-(2,4-dichlorophenoxy)phenol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.01
TPSA :	29.46 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) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	4.43
Consensus Log Po/w :	4.32

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00274 mg/ml ; 0.00000946 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.11
Solubility :	0.00225 mg/ml ; 0.00000777 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000347 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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