6-Chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol methanesulfonate

Introduction

CAS No. :	67227-57-0	MDL No. :	MFCD04112986
Formula :	C17H20ClNO6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVKUMNRCIJMVAR-UHFFFAOYSA-N
M.W :	401.86	Pubchem ID :	49659
Synonyms :	Fenoldopam methanesulfonate;SKF-82526 mesylate;Fenoldopam mesylate, Corlopam, SKF 82526J;SKF 82526J;Fenoldopam (mesylate);Corlopam mesylate;SKF 82526 (mesylate)	Chemical Name :	6-Chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol methanesulfonate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	103.61
TPSA :	135.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	3.08 mg/ml ; 0.00766 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	10.4 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00762 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317-H319	Packing Group:	N/A
GHS Pictogram:

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