1-Bromooctadecane

Introduction

CAS No. :	112-89-0	MDL No. :	MFCD00000231
Formula :	C18H37Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSULSMOGMLRGKU-UHFFFAOYSA-N
M.W :	333.39	Pubchem ID :	8218
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	96.51
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) :	-1.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.38
Log Po/w (XLOGP3) :	10.31
Log Po/w (WLOGP) :	7.64
Log Po/w (MLOGP) :	6.35
Log Po/w (SILICOS-IT) :	7.69
Consensus Log Po/w :	7.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.35
Solubility :	0.000015 mg/ml ; 0.000000045 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.25
Solubility :	0.0000000188 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-7.97
Solubility :	0.00000356 mg/ml ; 0.0000000107 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.43

Signal Word:	Danger	Class:
Precautionary Statements:	P301+P310-P331-P405-P501	UN#:
Hazard Statements:	H304	Packing Group:
GHS Pictogram:

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