1-Bromodecane

Introduction

CAS No. :	112-29-8	MDL No. :	MFCD00000221
Formula :	C10H21Br	Boiling Point :	-
Linear Structure Formula :	CH3CH2CH2CH2CH2CH2CH2CH2CH2CH2Br	InChI Key :	MYMSJFSOOQERIO-UHFFFAOYSA-N
M.W :	221.18	Pubchem ID :	8173
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.05
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	5.97
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	4.34
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	4.51

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.00795 mg/ml ; 0.0000359 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000397 mg/ml ; 0.00000179 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.77
Solubility :	0.00376 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3082
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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