1,1-Dibromo-2,2-bis(chloromethyl)cyclopropane

Introduction

CAS No. :	98577-44-7	MDL No. :	MFCD00101445
Formula :	C5H6Br2Cl2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCRVZCIUKQNOIS-UHFFFAOYSA-N
M.W :	296.82	Pubchem ID :	534192
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.15
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	3.34
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0858 mg/ml ; 0.000289 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.439 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.42
Solubility :	0.0112 mg/ml ; 0.0000377 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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