4-Aminotetrahydropyran-4-carboxylic Acid

Introduction

CAS No. :	39124-20-4	MDL No. :	MFCD06656112
Formula :	C6H11NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DPDPQQHHTHKSRN-UHFFFAOYSA-N
M.W :	145.16	Pubchem ID :	2734401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.44
TPSA :	72.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	-3.2
Log Po/w (WLOGP) :	-0.42
Log Po/w (MLOGP) :	-3.07
Log Po/w (SILICOS-IT) :	0.04
Consensus Log Po/w :	-1.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.34
Solubility :	3190.0 mg/ml ; 22.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.25
Solubility :	25600.0 mg/ml ; 176.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.01
Solubility :	149.0 mg/ml ; 1.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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