tert-Butyl 3-(cyanomethyl)piperidine-1-carboxylate

Introduction

CAS No. :	948015-72-3	MDL No. :	MFCD08461079
Formula :	C12H20N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWAQULYYWNUYFH-UHFFFAOYSA-N
M.W :	224.30	Pubchem ID :	23562638
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.96
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.56 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	1.18 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	3.79 mg/ml ; 0.0169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

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

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