2-Chloro-1-iodo-4-(trifluoromethoxy)benzene

Introduction

CAS No. :	345226-19-9	MDL No. :	MFCD08458089
Formula :	C7H3ClF3IO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NFAJTTNPYSKSCV-UHFFFAOYSA-N
M.W :	322.45	Pubchem ID :	26985436
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.85
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	5.1
Log Po/w (MLOGP) :	3.73
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00502 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.29
Solubility :	0.0165 mg/ml ; 0.0000513 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00872 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

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

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