Methyl 4-Aminotetrahydropyran-4-carboxylate

Introduction

CAS No. :	184698-41-7	MDL No. :	MFCD09608001
Formula :	C7H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZFBPYNPITWILD-UHFFFAOYSA-N
M.W :	159.18	Pubchem ID :	18698314
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.76
TPSA :	61.55 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-0.5
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.32
Solubility :	76.7 mg/ml ; 0.482 mol/l
Class :	Very soluble
Log S (Ali) :	-0.22
Solubility :	95.7 mg/ml ; 0.601 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.7
Solubility :	31.5 mg/ml ; 0.198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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