tert-Butyl (3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate

Introduction

CAS No. :	586966-54-3	MDL No. :	MFCD12755990
Formula :	C29H32FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCARMBIYAHBUHR-UQECUQMJSA-N
M.W :	477.57	Pubchem ID :	10299312
Synonyms :	tert-Butyl pitavastatin	Chemical Name :	tert-Butyl (3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.6
TPSA :	79.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.0
Log Po/w (XLOGP3) :	4.83
Log Po/w (WLOGP) :	6.02
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	6.83
Consensus Log Po/w :	5.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.52
Solubility :	0.00144 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.24
Solubility :	0.000277 mg/ml ; 0.000000581 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.69
Solubility :	0.00000977 mg/ml ; 0.0000000205 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.72

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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