2-Tridecanone

Introduction

CAS No. :	593-08-8	MDL No. :	MFCD00008968
Formula :	C13H26O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CYIFVRUOHKNECG-UHFFFAOYSA-N
M.W :	198.34	Pubchem ID :	11622
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	10
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.8
TPSA :	17.07 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) :	-3.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.54
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	4.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0427 mg/ml ; 0.000215 mol/l
Class :	Soluble
Log S (Ali) :	-5.27
Solubility :	0.00105 mg/ml ; 0.00000531 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00439 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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