5-Hydroxyadamantan-2-one

Introduction

CAS No. :	20098-14-0	MDL No. :	MFCD00192211
Formula :	C10H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZBDEVBNMSLVKT-UHFFFAOYSA-N
M.W :	166.22	Pubchem ID :	64184
Synonyms :	Kemantane;5-Hydroxy-2-adamantanone	Chemical Name :	5-Hydroxyadamantan-2-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.24
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	10.2 mg/ml ; 0.0616 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	21.2 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	9.3 mg/ml ; 0.056 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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