(S)-3-Amino-1-methylazepan-2-one hydrochloride

Introduction

CAS No. :	956109-57-2	MDL No. :	MFCD18909646
Formula :	C7H15ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTOUMYQSDCCTNG-RGMNGODLSA-N
M.W :	178.66	Pubchem ID :	67416248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.33
TPSA :	46.33 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	9.9 mg/ml ; 0.0554 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	16.6 mg/ml ; 0.0928 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.55
Solubility :	50.9 mg/ml ; 0.285 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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