Pentadecanedioic acid

Introduction

CAS No. :	1460-18-0	MDL No. :	MFCD00039534
Formula :	C15H28O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTZVDPWKGXMQFW-UHFFFAOYSA-N
M.W :	272.38	Pubchem ID :	160576
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.87
Num. rotatable bonds :	14
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	77.76
TPSA :	74.6 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) :	-4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	4.23
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0622 mg/ml ; 0.000228 mol/l
Class :	Soluble
Log S (Ali) :	-6.12
Solubility :	0.000207 mg/ml ; 0.000000759 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0351 mg/ml ; 0.000129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.2

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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