6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid

Introduction

CAS No. :	106685-40-9	MDL No. :	MFCD03106112
Formula :	C28H28O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZCDAPDGXCYOEH-UHFFFAOYSA-N
M.W :	412.52	Pubchem ID :	60164
Synonyms :	CD271	Chemical Name :	6-(3-(Adamantan-1-yl)-4-methoxyphenyl)-2-naphthoic acid

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.39
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	124.61
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.8
Log Po/w (XLOGP3) :	7.7
Log Po/w (WLOGP) :	6.68
Log Po/w (MLOGP) :	5.34
Log Po/w (SILICOS-IT) :	6.2
Consensus Log Po/w :	5.95

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.37
Solubility :	0.0000177 mg/ml ; 0.000000043 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.52
Solubility :	0.00000125 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.07
Solubility :	0.00000353 mg/ml ; 0.0000000086 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine