Ethyl (4-oxo-4-(phenethylamino)butyl)carbamate

Introduction

CAS No. :	1477949-42-0	MDL No. :	N/A
Formula :	C15H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTOYBIILVCHURC-UHFFFAOYSA-N
M.W :	278.35	Pubchem ID :	72946782
Synonyms :	CAY-10683	Chemical Name :	Ethyl (4-oxo-4-(phenethylamino)butyl)carbamate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.34
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.6 mg/ml ; 0.00576 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.344 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00311 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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