N2,N6,N6,5,7-Pentamethyl-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine-2,6-diamine

Introduction

CAS No. :	1220646-23-0	MDL No. :	MFCD31544338
Formula :	C17H21N5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNPPEHMSSOEYDH-UHFFFAOYSA-N
M.W :	359.45	Pubchem ID :	56655571
Synonyms :		Chemical Name :	N2,N6,N6,5,7-Pentamethyl-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine-2,6-diamine

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.37
TPSA :	87.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0298 mg/ml ; 0.0000828 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.0137 mg/ml ; 0.0000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.00132 mg/ml ; 0.00000368 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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

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