rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate

Introduction

CAS No. :	6556-11-2	MDL No. :	MFCD00006387
Formula :	C42H30N6O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFZCIDXOLLEMOO-UHFFFAOYSA-N
M.W :	810.72	Pubchem ID :	3720
Synonyms :	Inositol niacinate;Hexanicit;Palohex;Dilcit;Dilexpal;Mesonex;NSC 49506;Myo-Inositol hexanicotinate;Inositol hexanicotinate	Chemical Name :	rel-(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexanicotinate

Physicochemical Properties

Num. heavy atoms :	60
Num. arom. heavy atoms :	36
Fraction Csp3 :	0.14
Num. rotatable bonds :	18
Num. H-bond acceptors :	18.0
Num. H-bond donors :	0.0
Molar Refractivity :	200.41
TPSA :	235.14 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.18
Solubility :	0.000532 mg/ml ; 0.000000657 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.88
Solubility :	0.0000106 mg/ml ; 0.0000000131 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.55
Solubility :	0.0000000228 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.79

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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