2-Fluoro-5-iodobenzoyl chloride

Introduction

CAS No. :	186584-73-6	MDL No. :	MFCD03094145
Formula :	C7H3ClFIO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEMYZMDITJKYDA-UHFFFAOYSA-N
M.W :	284.45	Pubchem ID :	2778204
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.3
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0284 mg/ml ; 0.0000997 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.3
Solubility :	0.142 mg/ml ; 0.000498 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0185 mg/ml ; 0.000065 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.86

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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