3,5-Dichloro-4-fluoroaniline

Introduction

CAS No. :	2729-34-2	MDL No. :	MFCD09835492
Formula :	C6H4Cl2FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKTZSKQMAITPBQ-UHFFFAOYSA-N
M.W :	180.01	Pubchem ID :	75948
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	40.82
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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.125 mg/ml ; 0.000695 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.183 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.051 mg/ml ; 0.000283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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