3,4-Dichloro-2-fluoroaniline

Introduction

CAS No. :	886762-39-6	MDL No. :	MFCD04039241
Formula :	C6H4Cl2FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZPTBUEKFZSYXBD-UHFFFAOYSA-N
M.W :	180.01	Pubchem ID :	2782703
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0743 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (Ali) :	-3.37
Solubility :	0.0774 mg/ml ; 0.00043 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 :	1.7

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine