2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone

Introduction

CAS No. :	99-49-0	MDL No. :	MFCD00062996
Formula :	C10H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULDHMXUKGWMISQ-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	7439
Synonyms :		Chemical Name :	2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-enone

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.32
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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	0.581 mg/ml ; 0.00387 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.285 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.04 mg/ml ; 0.00695 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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