147118-39-6|5-Oxorosuvastatin methyl ester

Introduction

CAS No. :	147118-39-6	MDL No. :	MFCD12755726
Formula :	C23H28FN3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULUNETUXUVEFLH-DOJUMQAQSA-N
M.W :	493.55	Pubchem ID :	22848603
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	126.76
TPSA :	135.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	4.09
Log Po/w (MLOGP) :	0.68
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.122 mg/ml ; 0.000247 mol/l
Class :	Soluble
Log S (Ali) :	-4.32
Solubility :	0.0237 mg/ml ; 0.0000479 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.00144 mg/ml ; 0.00000292 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.4

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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