8-Bromooctan-1-ol

Introduction

CAS No. :	50816-19-8	MDL No. :	MFCD00010388
Formula :	C8H17BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMXIEASXPUEOTG-UHFFFAOYSA-N
M.W :	209.12	Pubchem ID :	162607
Synonyms :		Chemical Name :	8-Bromooctan-1-ol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.6
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.751 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.268 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0829 mg/ml ; 0.000396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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