2,6-Dimethyl-2,5-heptadien-4-one

Introduction

CAS No. :	504-20-1	MDL No. :	MFCD00008901
Formula :	C9H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTZWHHIREPJPTG-UHFFFAOYSA-N
M.W :	138.21	Pubchem ID :	10438
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.63
TPSA :	17.07 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) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.612 mg/ml ; 0.00443 mol/l
Class :	Soluble
Log S (Ali) :	-2.86
Solubility :	0.192 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	4.1 mg/ml ; 0.0296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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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