N-(4-(Adamantan-1-yl)phenyl)acetamide

Introduction

CAS No. :	1459-50-3	MDL No. :	MFCD00193824
Formula :	C18H23NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZVJQMQNYDNEXKB-UHFFFAOYSA-N
M.W :	269.38	Pubchem ID :	536624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.52
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	3.85
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00813 mg/ml ; 0.0000302 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.00224 mg/ml ; 0.0000083 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.85
Solubility :	0.0038 mg/ml ; 0.0000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

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

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