2-Aminoheptanoic acid

Introduction

CAS No. :	1115-90-8	MDL No. :	MFCD00136760
Formula :	C7H15NO2	Boiling Point :	No data available
Linear Structure Formula :	H2NCH(CH2)4CH3CO2H	InChI Key :	RDFMDVXONNIGBC-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	227939
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.24
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) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.22
Solubility :	241.0 mg/ml ; 1.66 mol/l
Class :	Highly soluble
Log S (Ali) :	0.16
Solubility :	208.0 mg/ml ; 1.43 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	17.2 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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