19-(tert-Butoxy)-19-oxononadecanoic acid

Introduction

CAS No. :	1643852-37-2	MDL No. :	MFCD30737821
Formula :	C23H44O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHOMLKAJPPULBW-UHFFFAOYSA-N
M.W :	384.59	Pubchem ID :	87327067
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	20
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.77
TPSA :	63.6 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.17
Log Po/w (XLOGP3) :	8.29
Log Po/w (WLOGP) :	7.04
Log Po/w (MLOGP) :	4.76
Log Po/w (SILICOS-IT) :	7.17
Consensus Log Po/w :	6.49

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.13
Solubility :	0.000287 mg/ml ; 0.000000746 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.49
Solubility :	0.000000125 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.97
Solubility :	0.0000413 mg/ml ; 0.000000107 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.38

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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