Pentadecan-2-one

Introduction

CAS No. :	2345-28-0	MDL No. :	MFCD00053712
Formula :	C15H30O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJPNOLIZCWDHJK-UHFFFAOYSA-N
M.W :	226.40	Pubchem ID :	61303
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.93
Num. rotatable bonds :	12
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.42
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) :	-3.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.01
Log Po/w (XLOGP3) :	6.26
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	4.06
Log Po/w (SILICOS-IT) :	5.37
Consensus Log Po/w :	4.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.00911 mg/ml ; 0.0000402 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.41
Solubility :	0.000089 mg/ml ; 0.000000393 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.000771 mg/ml ; 0.0000034 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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