4-(Hydroxymethyl)cyclohexanone

Introduction

CAS No. :	38580-68-6	MDL No. :	MFCD08056334
Formula :	C7H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHMBXNKCMNGLKG-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	12892867
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.01
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	27.4 mg/ml ; 0.214 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	40.5 mg/ml ; 0.316 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	12.9 mg/ml ; 0.101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

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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