7-(m-Tolyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Introduction

CAS No. :	125079-83-6	MDL No. :	MFCD31692371
Formula :	C14H12N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNKGGVGQAVODNJ-UHFFFAOYSA-N
M.W :	252.27	Pubchem ID :	15042086
Synonyms :	TLR8-specific antagonist;CPD1578;CU-CPT-8m, CU-CPT 8m, CU-CPT8m	Chemical Name :	7-(m-Tolyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.48
TPSA :	73.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.59 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	1.08 mg/ml ; 0.0043 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0155 mg/ml ; 0.0000614 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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