1-Chloro-2-(4-ethoxybenzyl)-4-iodobenzene

Introduction

CAS No. :	1103738-29-9	MDL No. :	MFCD18642361
Formula :	C15H14ClIO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZFRIPGHKLGMEU-UHFFFAOYSA-N
M.W :	372.63	Pubchem ID :	25207582
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.92
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	5.46
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	5.13
Log Po/w (SILICOS-IT) :	5.83
Consensus Log Po/w :	4.98

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.82
Solubility :	0.000565 mg/ml ; 0.00000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00145 mg/ml ; 0.00000388 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.36
Solubility :	0.0000162 mg/ml ; 0.0000000436 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.27

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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