1-Ethynylisoquinoline

Introduction

CAS No. :	86520-96-9	MDL No. :	MFCD16659652
Formula :	C11H7N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PTRWXSTUHSTRHM-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	13081750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.68
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.19 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	0.783 mg/ml ; 0.00511 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0263 mg/ml ; 0.000171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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