3-Amino-1-phenylpropan-1-ol oxalate

Introduction

CAS No. :	114843-08-2	MDL No. :	MFCD29905488
Formula :	C11H15NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UDOSHWIDUCMPHW-UHFFFAOYSA-N
M.W :	241.24	Pubchem ID :	118798331
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	60.16
TPSA :	120.85 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) :	-9.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	-2.04
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	216.0 mg/ml ; 0.896 mol/l
Class :	Very soluble
Log S (Ali) :	0.03
Solubility :	257.0 mg/ml ; 1.07 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.2 mg/ml ; 0.00498 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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