Dimethyl 3,3'-(benzylazanediyl)dipropanoate

Introduction

CAS No. :	793-19-1	MDL No. :	MFCD00025891
Formula :	C15H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KPRYGTMLHJYBFC-UHFFFAOYSA-N
M.W :	279.33	Pubchem ID :	69926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.33
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	2.65 mg/ml ; 0.0095 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.82 mg/ml ; 0.0065 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0345 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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