(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,

Introduction

CAS No. :	79902-63-9	MDL No. :	MFCD00072007
Formula :	C25H38O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYMZZMVNJRMUDD-HGQWONQESA-N
M.W :	418.57	Pubchem ID :	54454
Synonyms :	MK 733;SVA	Chemical Name :	(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 2,2-dimethylbutanoate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.76
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.47
TPSA :	72.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	4.59
Log Po/w (MLOGP) :	3.77
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	4.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00501 mg/ml ; 0.000012 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.94
Solubility :	0.000484 mg/ml ; 0.00000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.115 mg/ml ; 0.000274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P280-P312-P405-P501	UN#:	N/A
Hazard Statements:	H303-H361	Packing Group:	N/A
GHS Pictogram:

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