4-Ethynyl-1,1'-biphenyl

Introduction

CAS No. :	29079-00-3	MDL No. :	MFCD00102191
Formula :	C14H10	Boiling Point :	No data available
Linear Structure Formula :	C2HC6H4C6H5	InChI Key :	BPBNKCIVWFCMJY-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	34464
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.81
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	5.24
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.00788 mg/ml ; 0.0000442 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0105 mg/ml ; 0.0000587 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.00181 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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