4-Hydroxycyclohexanon

Introduction

CAS No. :	13482-22-9	MDL No. :	MFCD02093817
Formula :	C6H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BXBJZYXQHHPVGO-UHFFFAOYSA-N
M.W :	114.14	Pubchem ID :	543706
Synonyms :		Chemical Name :	4-Hydroxycyclohexanon

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.2
TPSA :	37.3 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	44.5 mg/ml ; 0.39 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	89.4 mg/ml ; 0.783 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	30.5 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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