1-Boc-3-Ethynylpiperidine

Introduction

CAS No. :	664362-16-7	MDL No. :	MFCD10698159
Formula :	C12H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJHRDEPFBAXIMW-UHFFFAOYSA-N
M.W :	209.28	Pubchem ID :	21963855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.37
TPSA :	29.54 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.38 mg/ml ; 0.0066 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.27 mg/ml ; 0.00608 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.36
Solubility :	9.07 mg/ml ; 0.0434 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

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

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