9-Cyclohexyl-N-(4-morpholinophenyl)-2-(naphthalen-1-yloxy)-9H-purin-6-amine

Introduction

CAS No. :	483367-10-8	MDL No. :	MFCD09037557
Formula :	C31H32N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FYBHCRQFSFYWPY-UHFFFAOYSA-N
M.W :	520.62	Pubchem ID :	5284329
Synonyms :	Shh Signaling Antagonist VI	Chemical Name :	9-Cyclohexyl-N-(4-morpholinophenyl)-2-(naphthalen-1-yloxy)-9H-purin-6-amine

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	25
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	157.8
TPSA :	77.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.73
Log Po/w (XLOGP3) :	6.5
Log Po/w (WLOGP) :	6.48
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	5.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.24
Solubility :	0.0000299 mg/ml ; 0.0000000574 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.92
Solubility :	0.00000626 mg/ml ; 0.000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.26
Solubility :	0.000000284 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.29

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