767-91-9 2'-Methoxyphenyl acetylene

Introduction

CAS No. :	767-91-9	MDL No. :	MFCD03839989
Formula :	C9H8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFOVULIWACVAAC-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	582912
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.87
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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.46
Consensus Log Po/w :	2.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.271 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.454 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.354 mg/ml ; 0.00268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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