1,3-Bis(benzo[d][1,3]dioxol-4-yl)urea

Introduction

CAS No. :	97174-59-9	MDL No. :	MFCD28963476
Formula :	C15H12N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YHPOGLVHCGSZFI-UHFFFAOYSA-N
M.W :	300.27	Pubchem ID :	14845303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.29
TPSA :	78.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.203 mg/ml ; 0.000675 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.125 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.0104 mg/ml ; 0.0000345 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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

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