(S)-2-Aminopentanoic acid

Introduction

CAS No. :	6600-40-4	MDL No. :	MFCD00064421
Formula :	C5H11NO2	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH2CH2CH3)CO2H	InChI Key :	SNDPXSYFESPGGJ-BYPYZUCNSA-N
M.W :	117.15	Pubchem ID :	65098
Synonyms :	NSC 203786;L-Nva;α-L-Aminopentanoic Acid	Chemical Name :	(S)-2-Aminopentanoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.63
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) :	-8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-2.11
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	-2.2
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	-0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.96
Solubility :	1070.0 mg/ml ; 9.14 mol/l
Class :	Highly soluble
Log S (Ali) :	1.31
Solubility :	2380.0 mg/ml ; 20.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.09
Solubility :	95.9 mg/ml ; 0.818 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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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