1-Bromo-6-chlorohexane

Introduction

CAS No. :	6294-17-3	MDL No. :	MFCD00001019
Formula :	C6H12BrCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JTYUIAOHIYZBPB-UHFFFAOYSA-N
M.W :	199.52	Pubchem ID :	80516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.62
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	3.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.454 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.422 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.033 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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