3-Chloro-2-fluoroaniline

Introduction

CAS No. :	2106-04-9	MDL No. :	MFCD00069415
Formula :	C6H5ClFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWBTZHDDWRNOQH-UHFFFAOYSA-N
M.W :	145.56	Pubchem ID :	75014
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.485 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.05 mg/ml ; 0.00721 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 :	1.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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