3355-28-0|1-Bromo-2-butyne

Introduction

CAS No. :	3355-28-0	MDL No. :	MFCD00190233
Formula :	C4H5Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LNNXOEHOXSYWLD-UHFFFAOYSA-N
M.W :	132.99	Pubchem ID :	2756862
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.37
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	2.79 mg/ml ; 0.0209 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	7.98 mg/ml ; 0.06 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	3.55 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.91

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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