tert-Butyl 4-(3-(dimethylamino)acryloyl)piperidine-1-carboxylate

Introduction

CAS No. :	960201-86-9	MDL No. :	MFCD08898850
Formula :	C15H26N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NWAKHTZENIYBGL-CMDGGOBGSA-N
M.W :	282.38	Pubchem ID :	25220572
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.25
TPSA :	49.85 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.65 mg/ml ; 0.00583 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	1.38 mg/ml ; 0.00489 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	10.7 mg/ml ; 0.038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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