18-Bromo-6,9-octadecadiene

Introduction

CAS No. :	4102-60-7	MDL No. :	MFCD00034591
Formula :	C18H33Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBRPUFDSMGABKD-AVQMFFATSA-N
M.W :	329.36	Pubchem ID :	6001965
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	14
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.56
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.85
Log Po/w (XLOGP3) :	8.69
Log Po/w (WLOGP) :	7.19
Log Po/w (MLOGP) :	6.1
Log Po/w (SILICOS-IT) :	7.33
Consensus Log Po/w :	6.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.43
Solubility :	0.000122 mg/ml ; 0.000000369 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.57
Solubility :	0.000000889 mg/ml ; 0.0000000027 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.0000961 mg/ml ; 0.000000292 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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