8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 2-(benzhydryloxy)-N,N-dimethylethanamine salt

Introduction

CAS No. :	523-87-5	MDL No. :	MFCD00054265
Formula :	C24H28ClN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFLLKCVHYJRNRH-UHFFFAOYSA-N
M.W :	469.96	Pubchem ID :	10660
Synonyms :		Chemical Name :	8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 2-(benzhydryloxy)-N,N-dimethylethanamine salt

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	131.25
TPSA :	85.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	2.64
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.46
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00251 mg/ml ; 0.00000533 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00203 mg/ml ; 0.00000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.63
Solubility :	0.00111 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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