Dodec-11-yn-1-ol

Introduction

CAS No. :	18202-10-3	MDL No. :	MFCD07780248
Formula :	C12H22O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XNRAUTMOUDUPET-UHFFFAOYSA-N
M.W :	182.30	Pubchem ID :	10943108
Synonyms :		Chemical Name :	Dodec-11-yn-1-ol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	9
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.12
TPSA :	20.23 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) :	-4.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.61
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.0955 mg/ml ; 0.000524 mol/l
Class :	Soluble
Log S (Ali) :	-4.76
Solubility :	0.00317 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.44
Solubility :	0.067 mg/ml ; 0.000367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.07

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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