(6Z,9Z,28Z,31Z)-Heptatriaconta-6,9,28,31-tetraen-19-yl 4-(dimethylamino)butanoate

Introduction

CAS No. :	1224606-06-7	MDL No. :	MFCD31657426
Formula :	C43H79NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRLNQCOGCKAESA-KWXKLSQISA-N
M.W :	642.09	Pubchem ID :	49785164
Synonyms :	MC3	Chemical Name :	(6Z,9Z,28Z,31Z)-Heptatriaconta-6,9,28,31-tetraen-19-yl 4-(dimethylamino)butanoate

Physicochemical Properties

Num. heavy atoms :	46
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	36
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	211.1
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	1.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	10.3
Log Po/w (XLOGP3) :	16.02
Log Po/w (WLOGP) :	13.65
Log Po/w (MLOGP) :	8.25
Log Po/w (SILICOS-IT) :	15.24
Consensus Log Po/w :	12.69

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-11.54
Solubility :	0.0000000019 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-16.8
Solubility :	0.0 mg/ml ; 1.6e-17 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-12.24
Solubility :	0.0000000004 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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