3-Chlorophenethyl Bromide

Introduction

CAS No. :	16799-05-6	MDL No. :	MFCD04117465
Formula :	C8H8BrCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKPWGXCMVLJRIK-UHFFFAOYSA-N
M.W :	219.51	Pubchem ID :	140140
Synonyms :		Chemical Name :	3-Chlorophenethyl Bromide

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.1
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0678 mg/ml ; 0.000309 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.317 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00457 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3082
Hazard Statements:	H302-H318-H412	Packing Group:	Ⅲ
GHS Pictogram:

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