Sodium (E)-3-(((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl

Introduction

CAS No. :	115103-85-0	MDL No. :	MFCD00878420
Formula :	C26H26ClN2NaO3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	537.07	Pubchem ID :	-
Synonyms :	L-660711 sodium;MK-571 Sodium salt;MK-571 (sodium salt);L-660711 sodium salt;L-660711	Chemical Name :	Sodium (E)-3-(((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)((3-(dimethylamino)-3-oxopropyl)thio)methyl)thio)propanoate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.27
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.65
TPSA :	123.93 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.15
Log Po/w (XLOGP3) :	5.28
Log Po/w (WLOGP) :	4.6
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	6.15
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.04
Solubility :	0.000487 mg/ml ; 0.000000907 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.63
Solubility :	0.0000125 mg/ml ; 0.0000000233 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.05
Solubility :	0.00000479 mg/ml ; 0.0000000089 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.23

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

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