9-Bromononan-1-ol

Introduction

CAS No. :	55362-80-6	MDL No. :	MFCD00063348
Formula :	C9H19BrO	Boiling Point :	-
Linear Structure Formula :	BrOH(CH2)9	InChI Key :	USJDOLXCPFASNV-UHFFFAOYSA-N
M.W :	223.15	Pubchem ID :	108700
Synonyms :		Chemical Name :	9-Bromononan-1-ol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.41
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) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.97
Log Po/w (XLOGP3) :	3.36
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.344 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0769 mg/ml ; 0.000345 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0347 mg/ml ; 0.000156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

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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