Adamantane-2,6-dione

Introduction

CAS No. :	39751-07-0	MDL No. :	MFCD01321093
Formula :	C10H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBIAKEDDKXHXTB-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	142368
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.24
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	11.5 mg/ml ; 0.0701 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	28.8 mg/ml ; 0.175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.25 mg/ml ; 0.032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.79

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

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