Bis(4-(prop-2-yn-1-yloxy)phenyl)methanone

Introduction

CAS No. :	18296-80-5	MDL No. :	MFCD28009922
Formula :	C19H14O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BDMYZHCHDRGEJM-UHFFFAOYSA-N
M.W :	290.31	Pubchem ID :	14716638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.85
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0445 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0394 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.31
Solubility :	0.00142 mg/ml ; 0.00000488 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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