1-Isobutylpiperidine-4-carboxylic acid

Introduction

CAS No. :	901313-95-9	MDL No. :	MFCD03371488
Formula :	C10H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMUSMYLWAKSOCO-UHFFFAOYSA-N
M.W :	185.26	Pubchem ID :	16228404
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.65
TPSA :	40.54 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) :	-7.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	79.3 mg/ml ; 0.428 mol/l
Class :	Very soluble
Log S (Ali) :	0.29
Solubility :	364.0 mg/ml ; 1.96 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	19.6 mg/ml ; 0.106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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