Sodium 2-(3,3-bis(4-(dimethylamino)phenyl)ureido)acetate

Introduction

CAS No. :	115871-19-7	MDL No. :	MFCD03456542
Formula :	C19H23N4NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJGJSGZYXYOYQT-UHFFFAOYSA-M
M.W :	378.40	Pubchem ID :	23694772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.14
TPSA :	78.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.79
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.102 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0581 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0234 mg/ml ; 0.0000619 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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