1,10-Decanediol

Introduction

CAS No. :	112-47-0	MDL No. :	MFCD00004749
Formula :	C10H22O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FOTKYAAJKYLFFN-UHFFFAOYSA-N
M.W :	174.28	Pubchem ID :	37153
Synonyms :		Chemical Name :	1,10-Decanediol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.51
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.22 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.98
Solubility :	0.181 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.293 mg/ml ; 0.00168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.68

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

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