6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine

Introduction

CAS No. :	848695-25-0	MDL No. :	MFCD15528939
Formula :	C14H15ClN6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QULDDKSCVCJTPV-UHFFFAOYSA-N
M.W :	318.76	Pubchem ID :	16736529
Synonyms :	CNF2024	Chemical Name :	6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.71
TPSA :	91.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.146 mg/ml ; 0.000458 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.105 mg/ml ; 0.000331 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00297 mg/ml ; 0.00000933 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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