1-Bromononane

Introduction

CAS No. :	693-58-3	MDL No. :	MFCD00000278
Formula :	C9H19Br	Boiling Point :	-
Linear Structure Formula :	CH3(CH2)8Br	InChI Key :	AYMUQTNXKPEMLM-UHFFFAOYSA-N
M.W :	207.15	Pubchem ID :	12742
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.25
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	5.43
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	4.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0171 mg/ml ; 0.0000826 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00135 mg/ml ; 0.00000652 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.00896 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.46

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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