1-Bromodocosane

Introduction

CAS No. :	6938-66-5	MDL No. :	MFCD00013543
Formula :	C22H45Br	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)21Br	InChI Key :	QYOXLKAKUAASNA-UHFFFAOYSA-N
M.W :	389.50	Pubchem ID :	81355
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	20
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.74
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	0.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.26
Log Po/w (XLOGP3) :	12.47
Log Po/w (WLOGP) :	9.2
Log Po/w (MLOGP) :	7.23
Log Po/w (SILICOS-IT) :	9.46
Consensus Log Po/w :	8.92

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.79
Solubility :	0.00000063 mg/ml ; 0.0000000016 mol/l
Class :	Poorly soluble
Log S (Ali) :	-12.49
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.55
Solubility :	0.00000011 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.89

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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