38215-38-2 4,4'-Diethynyl-1,1'-biphenyl

Introduction

CAS No. :	38215-38-2	MDL No. :	MFCD00458964
Formula :	C16H10	Boiling Point :	-
Linear Structure Formula :	HC2C6H4C6H4C2H	InChI Key :	MXJJMQSKDPNPSX-UHFFFAOYSA-N
M.W :	202.25	Pubchem ID :	10013083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	67.75
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	4.85
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	5.67
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	4.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00465 mg/ml ; 0.000023 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.00527 mg/ml ; 0.0000261 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00166 mg/ml ; 0.00000822 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.14

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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