2-Octyldodecan-1-ol

Introduction

CAS No. :	5333-42-6	MDL No. :	MFCD01310428
Formula :	C20H42O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEACJMVNYZDSKR-UHFFFAOYSA-N
M.W :	298.55	Pubchem ID :	21414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	17
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.42
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.35
Log Po/w (XLOGP3) :	9.17
Log Po/w (WLOGP) :	6.88
Log Po/w (MLOGP) :	5.39
Log Po/w (SILICOS-IT) :	7.25
Consensus Log Po/w :	6.81

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.35
Solubility :	0.000135 mg/ml ; 0.000000451 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.49
Solubility :	0.0000000962 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.0
Solubility :	0.0000299 mg/ml ; 0.0000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.2

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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