1-(3-Bromopropyl)-4-chlorobenzene

Introduction

CAS No. :	64473-35-4	MDL No. :	MFCD09744417
Formula :	C9H10BrCl	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVXYDNVSUOXGQG-UHFFFAOYSA-N
M.W :	233.53	Pubchem ID :	9881136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.9
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) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	4.26
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0251 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0548 mg/ml ; 0.000235 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00191 mg/ml ; 0.00000818 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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