Methyl 4-(3-(tert-butoxycarbonyl)ureido)piperidine-4-carboxylate

Introduction

CAS No. :	1416351-91-1	MDL No. :	MFCD22381069
Formula :	C13H23N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDPCNIZPBOXBQA-UHFFFAOYSA-N
M.W :	301.16	Pubchem ID :	66570711
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	78.44
TPSA :	105.76 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.06
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	5.16 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (Ali) :	-2.74
Solubility :	0.552 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.33
Solubility :	1.42 mg/ml ; 0.00472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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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