778596-26-2 tert-Butyl 1-hydroxy-3,6,9,12,15,18,21,24,27,30-decaoxatritriacontan-33-oate

Introduction

CAS No. :	778596-26-2	MDL No. :	MFCD28385467
Formula :	C27H54O13	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEEGJXDZOJNBIY-UHFFFAOYSA-N
M.W :	586.71	Pubchem ID :	11410687
Synonyms :		Chemical Name :	tert-Butyl 1-hydroxy-3,6,9,12,15,18,21,24,27,30-decaoxatritriacontan-33-oate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.96
Num. rotatable bonds :	34
Num. H-bond acceptors :	13.0
Num. H-bond donors :	1.0
Molar Refractivity :	145.24
TPSA :	138.83 Ų

Pharmacokinetics

GI absorption :	High
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) :	-10.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	7.03
Log Po/w (XLOGP3) :	-1.13
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-2.16
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	176.0 mg/ml ; 0.301 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	29.8 mg/ml ; 0.0508 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.23
Solubility :	0.000345 mg/ml ; 0.000000587 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.82

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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