2-(Furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine

Introduction

CAS No. :	160098-96-4	MDL No. :	MFCD00933778
Formula :	C18H15N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTLPKQYUXOEJIL-UHFFFAOYSA-N
M.W :	345.36	Pubchem ID :	176408
Synonyms :		Chemical Name :	2-(Furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	96.74
TPSA :	100.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0465 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0261 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.69
Solubility :	0.000704 mg/ml ; 0.00000204 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

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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