Bromocyclopropane

Introduction

CAS No. :	4333-56-6	MDL No. :	MFCD00001271
Formula :	C3H5Br	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LKXYJYDRLBPHRS-UHFFFAOYSA-N
M.W :	120.98	Pubchem ID :	78037
Synonyms :

Physicochemical Properties

Num. heavy atoms :	4
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.29
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	3.33 mg/ml ; 0.0275 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	8.58 mg/ml ; 0.0709 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	6.31 mg/ml ; 0.0521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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