(1-Phenylethyl)(prop-2-en-1-yl)amine

Introduction

CAS No. :	66896-61-5	MDL No. :	MFCD12165964
Formula :	C11H15N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGNXWCWCESEPFK-UHFFFAOYSA-N
M.W :	161.24	Pubchem ID :	2793834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.96
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.613 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	0.945 mg/ml ; 0.00586 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0304 mg/ml ; 0.000189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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