(2-Chloro-5-iodophenyl)(4-ethoxyphenyl)methanone

Introduction

CAS No. :	1103738-26-6	MDL No. :	MFCD18642360
Formula :	C15H12ClIO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGRJXWMKCUZBIG-UHFFFAOYSA-N
M.W :	386.61	Pubchem ID :	57432783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.34
TPSA :	26.3 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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	4.88
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	4.12
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	4.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.51
Solubility :	0.00118 mg/ml ; 0.00000306 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00263 mg/ml ; 0.0000068 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000493 mg/ml ; 0.000000128 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.23

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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