(R)-3-Aminohex-5-enoic acid hydrochloride

Introduction

CAS No. :	332064-79-6	MDL No. :	MFCD01860989
Formula :	C6H12ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JFPGGODHJJCONI-NUBCRITNSA-N
M.W :	165.62	Pubchem ID :	24820427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.93
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.52
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.35
Solubility :	375.0 mg/ml ; 2.26 mol/l
Class :	Highly soluble
Log S (Ali) :	0.7
Solubility :	823.0 mg/ml ; 4.97 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.16
Solubility :	114.0 mg/ml ; 0.69 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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