tert-Butyl 3-cyanopiperidine-1-carboxylate

Introduction

CAS No. :	91419-53-3	MDL No. :	MFCD01861222
Formula :	C11H18N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEFZTXGFHKPSFS-UHFFFAOYSA-N
M.W :	210.27	Pubchem ID :	2756785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.15
TPSA :	53.33 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.51 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.91 mg/ml ; 0.0091 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.37
Solubility :	9.05 mg/ml ; 0.0431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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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