1817-57-8 4-Phenyl-3-butyn-2-one

Introduction

CAS No. :	1817-57-8	MDL No. :	MFCD00008776
Formula :	C10H8O	Boiling Point :	-
Linear Structure Formula :	OC(CH3)CCC6H5	InChI Key :	UPEUQDJSUFHFQP-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	74555
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.19
TPSA :	17.07 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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.432 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	0.925 mg/ml ; 0.00642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.233 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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