2-Bromo-3-chloroaniline

Introduction

CAS No. :	96558-73-5	MDL No. :	MFCD10699543
Formula :	C6H5BrClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHHMLFBYFNAPDZ-UHFFFAOYSA-N
M.W :	206.47	Pubchem ID :	11843442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	43.56
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.23
Solubility :	0.123 mg/ml ; 0.000594 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.364 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0635 mg/ml ; 0.000308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312+P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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