(Z)-3-Methyl-2-(pent-2-en-1-yl)cyclopent-2-enone

Introduction

CAS No. :	488-10-8	MDL No. :	MFCD00001402
Formula :	C11H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMLSXPIVAXONDL-PLNGDYQASA-N
M.W :	164.24	Pubchem ID :	1549018
Synonyms :	cis-​Jasmone;Jasmone;HSDB 8273;FEMA No. 3196;BRN 1907713;(Z)-Jasmone	Chemical Name :	(Z)-3-Methyl-2-(pent-2-en-1-yl)cyclopent-2-enone

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.13
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.48 mg/ml ; 0.00899 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	1.05 mg/ml ; 0.00642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.265 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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