(Bromomethyl)cyclopentane

Introduction

CAS No. :	3814-30-0	MDL No. :	MFCD09263483
Formula :	C6H11Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XYZUWOHEILWUID-UHFFFAOYSA-N
M.W :	163.06	Pubchem ID :	12723264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.71
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) :	-8.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	-2.15
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	1.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.57
Solubility :	605.0 mg/ml ; 3.71 mol/l
Class :	Highly soluble
Log S (Ali) :	2.68
Solubility :	78000.0 mg/ml ; 478.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.848 mg/ml ; 0.0052 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280-P301+P330+P331-P302+P352-P304+P340-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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