Adamantan-2-one

Introduction

CAS No. :	700-58-3	MDL No. :	MFCD00074737
Formula :	C10H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYKFYARMMIESOX-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	64151
Synonyms :	2-Adamantone;2-Oxoadamantane;NSC 126345	Chemical Name :	Adamantan-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.04
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.89
Solubility :	1.92 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	2.63 mg/ml ; 0.0175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.8 mg/ml ; 0.0253 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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