8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

Introduction

CAS No. :	738606-46-7	MDL No. :	MFCD18800820
Formula :	C19H36O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYHMLYSLQUKXKP-UHFFFAOYSA-N
M.W :	344.49	Pubchem ID :	10472693
Synonyms :		Chemical Name :	8-Hydroxy-2,2,14,14-tetramethylpentadecanedioic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	14
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	97.63
TPSA :	94.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	4.77
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0302 mg/ml ; 0.0000877 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.49
Solubility :	0.000111 mg/ml ; 0.000000322 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0599 mg/ml ; 0.000174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.69

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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