3-(Azepan-1-yl)propanoic acid

Introduction

CAS No. :	730996-05-1	MDL No. :	MFCD06208888
Formula :	C9H17NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XQLMHRJUEUXBPF-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	3163249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.85
TPSA :	40.54 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) :	-8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	-2.09
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.61
Solubility :	702.0 mg/ml ; 4.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.77
Solubility :	10000.0 mg/ml ; 58.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.06
Solubility :	14.8 mg/ml ; 0.0867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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