(S)-2-Aminohept-6-enoic acid

Introduction

CAS No. :	166734-64-1	MDL No. :	MFCD06200653
Formula :	C7H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOOVDVSHGOKTNT-LURJTMIESA-N
M.W :	143.18	Pubchem ID :	40418874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.77
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) :	1.47
Log Po/w (XLOGP3) :	-1.54
Log Po/w (WLOGP) :	0.75
Log Po/w (MLOGP) :	-1.58
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.57
Solubility :	535.0 mg/ml ; 3.74 mol/l
Class :	Highly soluble
Log S (Ali) :	0.72
Solubility :	747.0 mg/ml ; 5.21 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	37.7 mg/ml ; 0.264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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