tert-Butyl 4-(((benzyloxy)carbonyl)amino)-4-carbamoylpiperidine-1-carboxylate

Introduction

CAS No. :	288154-17-6	MDL No. :	MFCD17170923
Formula :	C19H27N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUDULMIGSCLWIF-UHFFFAOYSA-N
M.W :	377.44	Pubchem ID :	10714606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.92
TPSA :	110.96 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	1.11
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.649 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (Ali) :	-3.55
Solubility :	0.106 mg/ml ; 0.000281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0778 mg/ml ; 0.000206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.98

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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