Methyl 6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate

Introduction

CAS No. :	106685-41-0	MDL No. :	MFCD08063923
Formula :	C29H30O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGXNMQBGOVUZNC-UHFFFAOYSA-N
M.W :	426.55	Pubchem ID :	10526466
Synonyms :		Chemical Name :	Methyl 6-(3-(adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.41
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	128.93
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-3.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.56
Log Po/w (XLOGP3) :	8.03
Log Po/w (WLOGP) :	6.77
Log Po/w (MLOGP) :	5.54
Log Po/w (SILICOS-IT) :	6.75
Consensus Log Po/w :	6.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.58
Solubility :	0.0000111 mg/ml ; 0.0000000261 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.63
Solubility :	0.000001 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.76
Solubility :	0.000000745 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.17

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

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