2,4,7,9-Tetramethyl-5-decyne-4,7-diol

Introduction

CAS No. :	126-86-3	MDL No. :	MFCD00008942
Formula :	C14H26O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXOFYPKXCSULTL-UHFFFAOYSA-N
M.W :	226.36	Pubchem ID :	31362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.97
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.18
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.446 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.129 mg/ml ; 0.00057 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.61 mg/ml ; 0.00711 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P264-P280-P314-P337+P313	UN#:	N/A
Hazard Statements:	H319-H373	Packing Group:	N/A
GHS Pictogram:

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