4-Bromo-2,5-dichloroaniline

Introduction

CAS No. :	1940-27-8	MDL No. :	MFCD08444535
Formula :	C6H4BrCl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SPXFVZDKSRPFPW-UHFFFAOYSA-N
M.W :	240.91	Pubchem ID :	261789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.57
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	3.41
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	3.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0174 mg/ml ; 0.0000724 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.0247 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0179 mg/ml ; 0.0000743 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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