N-(1-Phenylethyl)prop-2-yn-1-amine

Introduction

CAS No. :	56862-34-1	MDL No. :	MFCD03502452
Formula :	C11H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKYMPSBRJNWAAY-UHFFFAOYSA-N
M.W :	159.23	Pubchem ID :	3152239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.6
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.15 mg/ml ; 0.00725 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	3.31 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0695 mg/ml ; 0.000437 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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