3-Chloro-4-iodobenzotrifluoride

Introduction

CAS No. :	141738-80-9	MDL No. :	MFCD00042562
Formula :	C7H3ClF3I	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULJRBVGSKAKZKQ-UHFFFAOYSA-N
M.W :	306.45	Pubchem ID :	2736612
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.17
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	5.12
Log Po/w (MLOGP) :	4.8
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00745 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.79
Solubility :	0.0503 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00447 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501	UN#:	N/A
Hazard Statements:	H302-H319-H413	Packing Group:	N/A
GHS Pictogram:

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