3383-83-3 1-Bromo-3,7-dimethyloctane

Introduction

CAS No. :	3383-83-3	MDL No. :	MFCD00039201
Formula :	C10H21Br	Boiling Point :	-
Linear Structure Formula :	BrC8H17(CH2)2	InChI Key :	VGSUDZKDSKCYJP-UHFFFAOYSA-N
M.W :	221.18	Pubchem ID :	137914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.05
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.32
Log Po/w (XLOGP3) :	5.09
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	4.34
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	4.16

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.021 mg/ml ; 0.0000951 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00325 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.021 mg/ml ; 0.0000951 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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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