1-Chloro-2-ethynylbenzene

Introduction

CAS No. :	873-31-4	MDL No. :	MFCD00269951
Formula :	C8H5Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DGLHLIWXYSGYBI-UHFFFAOYSA-N
M.W :	136.58	Pubchem ID :	585995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.39
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.155 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.477 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.118 mg/ml ; 0.000861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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