3-(4-Amino-3-methylbenzyl)-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Introduction

CAS No. :	442908-10-3	MDL No. :	MFCD12024697
Formula :	C16H15N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQSBCDPYXDGTCL-UHFFFAOYSA-N
M.W :	321.34	Pubchem ID :	21874557
Synonyms :	BIIB-014;CEB-4520;VER-ADO-49;VER-A00049;VER-A00-11;VER-11135;V-2006	Chemical Name :	3-(4-Amino-3-methylbenzyl)-7-(furan-2-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.34
TPSA :	121.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.23 mg/ml ; 0.000715 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0846 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00173 mg/ml ; 0.00000538 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

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:

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