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

Introduction

CAS No. :	1208395-99-6	MDL No. :	MFCD28124082
Formula :	C16H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZKIHDJSIXVMIQ-UHFFFAOYSA-N
M.W :	252.26	Pubchem ID :	46229706
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.61
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0814 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.059 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.0076 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

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

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