1,4-Dichlorobut-2-yne

Introduction

CAS No. :	821-10-3	MDL No. :	MFCD00000981
Formula :	C4H4Cl2	Boiling Point :	-
Linear Structure Formula :	(CCH2Cl)2	InChI Key :	RCHDLEVSZBOHOS-UHFFFAOYSA-N
M.W :	122.98	Pubchem ID :	13182
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	29.1
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	1.66 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	2.84 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	1.35 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	2810
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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