2-(Dipropylamino)-2-oxoethyl 3-(((benzyloxy)carbonyl)amino)propanoate

Introduction

CAS No. :	1366067-80-2	MDL No. :	MFCD30490712
Formula :	C19H28N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BWAVOXVXSHHUNR-UHFFFAOYSA-N
M.W :	364.44	Pubchem ID :	66797902
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	15
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.95
TPSA :	84.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.453 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0354 mg/ml ; 0.0000972 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00306 mg/ml ; 0.00000839 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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