(S)-(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,

Introduction

CAS No. :	75330-75-5	MDL No. :	MFCD00072164
Formula :	C24H36O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCZOHLXUXFIOCF-BXMDZJJMSA-N
M.W :	404.54	Pubchem ID :	53232
Synonyms :	Mevinolin;Monacolin K;Altoprev;Mevacor;NSC 633781;(+)-Mevinolin;MK-803	Chemical Name :	(S)-(1S,3R,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-methylbutanoate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	113.92
TPSA :	72.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	3.57
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.0109 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.00128 mg/ml ; 0.00000315 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.263 mg/ml ; 0.00065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H351-H361	Packing Group:	N/A
GHS Pictogram:

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