4-Bromo-1-chloro-2-(chloromethyl)benzene

Introduction

CAS No. :	928758-19-4	MDL No. :	MFCD12024979
Formula :	C7H5BrCl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEFCTCLLJDRHSB-UHFFFAOYSA-N
M.W :	239.92	Pubchem ID :	43379070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.91
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.63
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	4.25
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0244 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.115 mg/ml ; 0.000481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00307 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

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