2-Aminopent-4-ynoic acid

Introduction

CAS No. :	50428-03-0	MDL No. :	MFCD00056728
Formula :	C5H7NO2	Boiling Point :	-
Linear Structure Formula :	CHCCH2CH(NH2)COOH	InChI Key :	DGYHPLMPMRKMPD-UHFFFAOYSA-N
M.W :	113.11	Pubchem ID :	95575
Synonyms :		Chemical Name :	2-Aminopent-4-ynoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.79
TPSA :	63.32 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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-2.31
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.72
Solubility :	600.0 mg/ml ; 5.31 mol/l
Class :	Highly soluble
Log S (Ali) :	0.99
Solubility :	1100.0 mg/ml ; 9.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.63
Solubility :	480.0 mg/ml ; 4.25 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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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