3-Amino-3-(furan-2-yl)propanoic acid hydrochloride

Introduction

CAS No. :	2177263-70-4	MDL No. :	MFCD31568131
Formula :	C7H10ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWQPNOKUHDOIBK-UHFFFAOYSA-N
M.W :	191.61	Pubchem ID :	137965593
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.73
TPSA :	76.46 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) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.07
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.17
Solubility :	281.0 mg/ml ; 1.46 mol/l
Class :	Highly soluble
Log S (Ali) :	0.99
Solubility :	1880.0 mg/ml ; 9.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	16.5 mg/ml ; 0.0863 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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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