4-Ethynyl-N,N-diphenylaniline

Introduction

CAS No. :	205877-26-5	MDL No. :	MFCD09030769
Formula :	C20H15N	Boiling Point :	No data available
Linear Structure Formula :	HCC(C6H4(N(C6H5)2))	InChI Key :	QDYFCLVSLUZDHB-UHFFFAOYSA-N
M.W :	269.34	Pubchem ID :	20612855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.06
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	5.99
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	5.28
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	4.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.000513 mg/ml ; 0.00000191 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000394 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.85
Solubility :	0.000038 mg/ml ; 0.000000141 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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