4-Ethynyl-4'-propyl-1,1'-biphenyl

Introduction

CAS No. :	360768-57-6	MDL No. :	MFCD18072535
Formula :	C17H16	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBSZCHDBZRCUES-UHFFFAOYSA-N
M.W :	220.31	Pubchem ID :	19814911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.39
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	5.13
Log Po/w (WLOGP) :	4.37
Log Po/w (MLOGP) :	5.99
Log Po/w (SILICOS-IT) :	5.43
Consensus Log Po/w :	4.86

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.76
Solubility :	0.00381 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00294 mg/ml ; 0.0000133 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.2
Solubility :	0.000139 mg/ml ; 0.00000063 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.17

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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