11-Bromoundecan-1-ol

Introduction

CAS No. :	1611-56-9	MDL No. :	MFCD00004752
Formula :	C11H23BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFGANBYCJWQYBI-UHFFFAOYSA-N
M.W :	251.20	Pubchem ID :	74163
Synonyms :		Chemical Name :	11-Bromoundecan-1-ol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	10
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.02
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	4.71
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0496 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-4.86
Solubility :	0.00344 mg/ml ; 0.0000137 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.0061 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.08

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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