rel-(3S,5R,E)-7-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoic acid, sodiu

Introduction

CAS No. :	93957-55-2	MDL No. :	MFCD00929076
Formula :	C24H25FNNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	433.45	Pubchem ID :	-
Synonyms :	Fluvastatin sodium;XU 62-320	Chemical Name :	rel-(3S,5R,E)-7-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2-yl)-3,5-dihydroxyhept-6-enoic acid, sodium salt

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.49
TPSA :	85.52 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) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.29
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.012 mg/ml ; 0.0000278 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00466 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.00268 mg/ml ; 0.00000618 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.32

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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