1,9-Nonanedicarboxylicacid

Introduction

CAS No. :	1852-04-6	MDL No. :	MFCD00004444
Formula :	C11H20O4	Boiling Point :	-
Linear Structure Formula :	HOOC(CH2)9COOH	InChI Key :	LWBHHRRTOZQPDM-UHFFFAOYSA-N
M.W :	216.27	Pubchem ID :	15816
Synonyms :	Undecanedioic acid	Chemical Name :	1,9-Nonanedicarboxylicacid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.53
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.19
Solubility :	1.4 mg/ml ; 0.00645 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0293 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.14 mg/ml ; 0.00527 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.77

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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