2-Phenylethynyl-phenylamine

Introduction

CAS No. :	13141-38-3	MDL No. :	MFCD00168849
Formula :	C14H11N	Boiling Point :	-
Linear Structure Formula :	C6H5CCC6H4NH2	InChI Key :	BZDTZZOSIAUOBS-UHFFFAOYSA-N
M.W :	193.24	Pubchem ID :	1211370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.27
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.76
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.04 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0639 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00442 mg/ml ; 0.0000229 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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