1-(tert-Butoxycarbonyl)-4-cyclopropylpiperidine-4-carboxylic acid

Introduction

CAS No. :	1346599-08-3	MDL No. :	MFCD22200110
Formula :	C14H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEGQCXJWRBSFHD-UHFFFAOYSA-N
M.W :	269.34	Pubchem ID :	71314157
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.22
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	2.01

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.884 mg/ml ; 0.00328 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.213 mg/ml ; 0.000789 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	9.19 mg/ml ; 0.0341 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

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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