Bis(3-ethynylbenzyl)amine

Introduction

CAS No. :	1825394-89-5	MDL No. :	MFCD29044845
Formula :	C18H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHKQWUSDQFBWHQ-UHFFFAOYSA-N
M.W :	245.32	Pubchem ID :	92042923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.37
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	4.84
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0574 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.152 mg/ml ; 0.00062 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000277 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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