1,12-Dodecanediol

Introduction

CAS No. :	5675-51-4	MDL No. :	MFCD00004755
Formula :	C12H26O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHLKSLMMWAKNBM-UHFFFAOYSA-N
M.W :	202.33	Pubchem ID :	79758
Synonyms :		Chemical Name :	1,12-Dodecanediol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.12
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	4.06
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.24 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-4.61
Solubility :	0.00492 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0516 mg/ml ; 0.000255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.89

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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