2-(1-(tert-Butoxycarbonyl)piperidin-4-yl)benzoic acid

Introduction

CAS No. :	170838-26-3	MDL No. :	MFCD08460729
Formula :	C17H23NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPKPUCNATSURJQ-UHFFFAOYSA-N
M.W :	305.37	Pubchem ID :	22622363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.04
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.59
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.118 mg/ml ; 0.000386 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0356 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.216 mg/ml ; 0.000706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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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