2-Chloro-5-iodoanisole

Introduction

CAS No. :	161949-50-4	MDL No. :	MFCD00672968
Formula :	C7H6ClIO	Boiling Point :	-
Linear Structure Formula :	CH3O(C6H3)ICl	InChI Key :	JFOAEMJHYWJFHL-UHFFFAOYSA-N
M.W :	268.48	Pubchem ID :	11587088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.66
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0354 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.248 mg/ml ; 0.000924 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0217 mg/ml ; 0.0000809 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.05

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

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