((Prop-2-yn-1-yloxy)methyl)benzene

Introduction

CAS No. :	4039-82-1	MDL No. :	MFCD00483987
Formula :	C10H10O	Boiling Point :	No data available
Linear Structure Formula :	HCCCH2OCH2C6H5	InChI Key :	PAQVEXAFKDWGOT-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	6917484
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.08
TPSA :	9.23 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	0.859 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (Ali) :	-1.85
Solubility :	2.06 mg/ml ; 0.0141 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.144 mg/ml ; 0.000982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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