4-(Adamantan-1-yl)phenol

Introduction

CAS No. :	29799-07-3	MDL No. :	MFCD00168143
Formula :	C16H20O	Boiling Point :	-
Linear Structure Formula :	C10H15C6H4OH	InChI Key :	KZMYFIUFUAOZHP-UHFFFAOYSA-N
M.W :	228.33	Pubchem ID :	269933
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.23
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00435 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.36
Solubility :	0.000993 mg/ml ; 0.00000435 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0291 mg/ml ; 0.000127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.69

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

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