3,5-Dichloro-2,4-difluoroaniline

Introduction

CAS No. :	83121-15-7	MDL No. :	MFCD00044104
Formula :	C6H3Cl2F2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLECNQGLBJHVSH-UHFFFAOYSA-N
M.W :	198.00	Pubchem ID :	2774000
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.78
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.133 mg/ml ; 0.000673 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.25 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0291 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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