N-(Furan-2-ylmethyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Introduction

CAS No. :	2083627-02-3	MDL No. :	MFCD30738018
Formula :	C17H15N5O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYIRSNMPIZZNBK-UHFFFAOYSA-N
M.W :	369.40	Pubchem ID :	123132228
Synonyms :	MAK683	Chemical Name :	N-(Furan-2-ylmethyl)-8-(4-(methylsulfonyl)phenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.37
TPSA :	110.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0561 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0201 mg/ml ; 0.0000544 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.000183 mg/ml ; 0.000000497 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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