5-Methylcyclohexane-1,3-dione

Introduction

CAS No. :	4341-24-6	MDL No. :	MFCD00010379
Formula :	C7H10O2	Boiling Point :	No data available
Linear Structure Formula :	(CO)2(CH2)3CHCH3	InChI Key :	DMIIMPQQPXUKOO-UHFFFAOYSA-N
M.W :	126.15	Pubchem ID :	458095
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.05
TPSA :	34.14 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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	16.4 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	24.9 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	4.59 mg/ml ; 0.0364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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