59079-44-6 (3S,4S)-3-Amino-1-chloro-4-methylhexan-2-one hydrochloride

Introduction

CAS No. :	59079-44-6	MDL No. :	MFCD19443520
Formula :	C7H15Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAWFAOTZMQRKFE-KQBMADMWSA-N
M.W :	200.11	Pubchem ID :	74889733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	50.43
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.29 mg/ml ; 0.00646 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.383 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.5 mg/ml ; 0.0175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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