(2S,2'S)-2,2'-(Ethane-1,2-diylbis(azanediyl))bis(butan-1-ol) dihydrochloride

Introduction

CAS No. :	1070-11-7	MDL No. :	MFCD00216025
Formula :	C10H26Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUAHHJJRFHRVPV-BZDVOYDHSA-N
M.W :	277.23	Pubchem ID :	14051
Synonyms :	Emb dihydrochloride;Ethambutol (hydrochloride);EMB Hefa;EMB Fatol;Myambutol;Miambutol;OR063209;(+)-(S,S)-ethambutol dihydrochloride;(+)-ethambutol dihydrochloride;Ethambutol HCL;CHEBI:4878;Ethambutol Hydrochloride;CL40881;Ethambutol dihydrochloride	Chemical Name :	(2S,2'S)-2,2'-(Ethane-1,2-diylbis(azanediyl))bis(butan-1-ol) dihydrochloride

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	72.04
TPSA :	64.52 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) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	1.31
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.92
Solubility :	3.31 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (Ali) :	-2.48
Solubility :	0.911 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	2.01 mg/ml ; 0.00724 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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

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