tert-Butyl 4-formylpiperidine-1-carboxylate

Introduction

CAS No. :	137076-22-3	MDL No. :	MFCD02179019
Formula :	C11H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JYUQEWCJWDGCRX-UHFFFAOYSA-N
M.W :	213.27	Pubchem ID :	1514430
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.6
TPSA :	46.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	5.71 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (Ali) :	-1.64
Solubility :	4.88 mg/ml ; 0.0229 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	12.6 mg/ml ; 0.059 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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