4-Fluoro-2-iodo-1-nitrobenzene

Introduction

CAS No. :	41860-64-4	MDL No. :	MFCD16658618
Formula :	C6H3FINO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKROTSNREAHREK-UHFFFAOYSA-N
M.W :	267.00	Pubchem ID :	19361948
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.94
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	1.09
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.104 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.208 mg/ml ; 0.00078 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.262 mg/ml ; 0.000982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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