156990-36-2 (S)-2-Aminoheptan-3-one hydrochloride

Introduction

CAS No. :	156990-36-2	MDL No. :	MFCD20134011
Formula :	C7H16ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UCTWSWXUDUDOAT-RGMNGODLSA-N
M.W :	165.66	Pubchem ID :	70680687
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.64
TPSA :	43.09 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.0 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-2.13
Solubility :	1.24 mg/ml ; 0.00747 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	5.63 mg/ml ; 0.034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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