3-Chloro-5-fluoroaniline

Introduction

CAS No. :	4863-91-6	MDL No. :	MFCD03407962
Formula :	C6H5ClFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPIFAHAICWJMRR-UHFFFAOYSA-N
M.W :	145.56	Pubchem ID :	2734838
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 :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.272 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.404 mg/ml ; 0.00277 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 :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312-P403+P235	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H227	Packing Group:	N/A
GHS Pictogram:

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