Methyl 3-(2-(4-(adamantan-1-yl)phenoxy)acetamido)-4-hydroxybenzoate

Introduction

CAS No. :	934593-90-5	MDL No. :	MFCD09907563
Formula :	C26H29NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJRPPNOJYFZSLY-UHFFFAOYSA-N
M.W :	435.51	Pubchem ID :	16124726
Synonyms :		Chemical Name :	Methyl 3-(2-(4-(adamantan-1-yl)phenoxy)acetamido)-4-hydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.84
TPSA :	84.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	5.7
Log Po/w (WLOGP) :	4.47
Log Po/w (MLOGP) :	3.51
Log Po/w (SILICOS-IT) :	4.26
Consensus Log Po/w :	4.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.88
Solubility :	0.000573 mg/ml ; 0.00000132 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.25
Solubility :	0.0000246 mg/ml ; 0.0000000565 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.52
Solubility :	0.000132 mg/ml ; 0.000000304 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.24

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:

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