4-Chloro-3-fluoroaniline

Introduction

CAS No. :	367-22-6	MDL No. :	MFCD01090987
Formula :	C6H5ClFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACMJJQYSPUPMPN-UHFFFAOYSA-N
M.W :	145.56	Pubchem ID :	2736511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.81
TPSA :	26.02 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.16

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.426 mg/ml ; 0.00293 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.847 mg/ml ; 0.00582 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.179 mg/ml ; 0.00123 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P312+P330-P302+P352+P312-P304+P340+P311-P305+P351+P338	UN#:	2811
Hazard Statements:	H302-H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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