495414-81-8 1-tert-Butyl 4-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate

Introduction

CAS No. :	495414-81-8	MDL No. :	MFCD11977499
Formula :	C15H24N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BLRYELPWMVHGPZ-UHFFFAOYSA-N
M.W :	296.36	Pubchem ID :	53302074
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	81.4
TPSA :	79.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	2.58 mg/ml ; 0.00872 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.721 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	1.04 mg/ml ; 0.0035 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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