10-Bromodecanol

Introduction

CAS No. :	53463-68-6	MDL No. :	MFCD00041681
Formula :	C10H21BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGZMUUBPTDRQQM-UHFFFAOYSA-N
M.W :	237.18	Pubchem ID :	104507
Synonyms :		Chemical Name :	10-Bromodecanol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.22
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) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	4.38
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0793 mg/ml ; 0.000334 mol/l
Class :	Soluble
Log S (Ali) :	-4.52
Solubility :	0.00714 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0146 mg/ml ; 0.0000614 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.97

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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