(Bromomethyl)cyclopropane

Introduction

CAS No. :	7051-34-5	MDL No. :	MFCD00001306
Formula :	C4H7Br	Boiling Point :	-
Linear Structure Formula :	(C3H5)CH2Br	InChI Key :	AEILLAXRDHDKDY-UHFFFAOYSA-N
M.W :	135.00	Pubchem ID :	81503
Synonyms :		Chemical Name :	(Bromomethyl)cyclopropane

Physicochemical Properties

Num. heavy atoms :	5
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 :	27.1
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	2.69 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	6.08 mg/ml ; 0.045 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	2.67 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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