1-Bromo-5-chloropentane

Introduction

CAS No. :	54512-75-3	MDL No. :	MFCD00001016
Formula :	C5H10BrCl	Boiling Point :	-
Linear Structure Formula :	Cl(CH2)5Br	InChI Key :	PHHNNDKXQVKJEP-UHFFFAOYSA-N
M.W :	185.49	Pubchem ID :	96070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.82
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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.746 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.927 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0786 mg/ml ; 0.000424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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