2-Amino-3-(tetrahydro-2H-pyran-4-yl)propanoic acid hydrochloride

Introduction

CAS No. :	182287-50-9	MDL No. :	MFCD00053441
Formula :	C8H16ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QITCNNJBOQBHQP-UHFFFAOYSA-N
M.W :	209.67	Pubchem ID :	118989088
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.99
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) :	-8.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.61
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-2.06
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.07
Solubility :	248.0 mg/ml ; 1.18 mol/l
Class :	Highly soluble
Log S (Ali) :	0.6
Solubility :	827.0 mg/ml ; 3.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	120.0 mg/ml ; 0.573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

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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