2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]tri

Introduction

CAS No. :	377727-87-2	MDL No. :	MFCD17167056
Formula :	C25H29N9O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DTYWJKSSUANMHD-UHFFFAOYSA-N
M.W :	503.56	Pubchem ID :	10117987
Synonyms :	SCH-420814;MK-3814;Privadenant	Chemical Name :	2-(Furan-2-yl)-7-(2-(4-(4-(2-methoxyethoxy)phenyl)piperazin-1-yl)ethyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.36
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	145.22
TPSA :	125.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.08
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0489 mg/ml ; 0.0000972 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.0376 mg/ml ; 0.0000746 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000498 mg/ml ; 0.000000989 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.01

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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