Pentadecane-1,15-diol

Introduction

CAS No. :	14722-40-8	MDL No. :	MFCD00039633
Formula :	C15H32O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBPYFGWSQQFVCJ-UHFFFAOYSA-N
M.W :	244.41	Pubchem ID :	518994
Synonyms :		Chemical Name :	Pentadecane-1,15-diol

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	14
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.54
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	4.66
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.066 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (Ali) :	-5.57
Solubility :	0.00066 mg/ml ; 0.0000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.81
Solubility :	0.0038 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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