2,3-Dibromopropene

Introduction

CAS No. :	513-31-5	MDL No. :	MFCD00000211
Formula :	C3H4Br2	Boiling Point :	-
Linear Structure Formula :	BrCH2C(CH2)Br	InChI Key :	YMFWYDYJHRGGPF-UHFFFAOYSA-N
M.W :	199.87	Pubchem ID :	10552
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.8
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.908 mg/ml ; 0.00454 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	3.63 mg/ml ; 0.0182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.726 mg/ml ; 0.00363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.12

Signal Word:	Danger	Class:	9
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P301+P312+P330-P304+P340+P312-P305+P351+P338+P310-P370+P378-P403+P235-P501	UN#:	3334
Hazard Statements:	H227-H302+H332-H318	Packing Group:	Ⅲ
GHS Pictogram:

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