Oct-1-en-3-one

Introduction

CAS No. :	4312-99-6	MDL No. :	MFCD00036558
Formula :	C8H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLTVSWGXIAYTHO-UHFFFAOYSA-N
M.W :	126.20	Pubchem ID :	61346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.3
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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	1.84 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.446 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.728 mg/ml ; 0.00577 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	3
Precautionary Statements:	P270-P280-P210-P233-P240-P242-P243-P264-P301+P312-P303+P361+P353-P305+P351+P338-P330-P332+P313-P337+P313-P370+P378-P363-P403+P235-P501	UN#:	1224
Hazard Statements:	H225-H302-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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