1660-04-4|1-Acetyladamantane

Introduction

CAS No. :	1660-04-4	MDL No. :	MFCD00074739
Formula :	C12H18O	Boiling Point :	No data available
Linear Structure Formula :	C10H15C(O)CH3	InChI Key :	DACIGVIOAFXPHW-UHFFFAOYSA-N
M.W :	178.27	Pubchem ID :	123126
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.4
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	2.79
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.6 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.52 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	0.936 mg/ml ; 0.00525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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