4-Ethyl-4'-ethynyl-1,1'-biphenyl

Introduction

CAS No. :	477587-89-6	MDL No. :	MFCD01333522
Formula :	C16H14	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMCBMOAZJXJAIV-UHFFFAOYSA-N
M.W :	206.28	Pubchem ID :	46912042
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.59
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	5.75
Log Po/w (SILICOS-IT) :	5.07
Consensus Log Po/w :	4.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.43
Solubility :	0.0076 mg/ml ; 0.0000368 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.01 mg/ml ; 0.0000485 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000331 mg/ml ; 0.0000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.1

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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