N5-(6-Aminohexyl)-N7-benzyl-3-isopropylpyrazolo[1,5-a]pyrimidine-5,7-diamine hydrochloride

Introduction

CAS No. :	1397219-81-6	MDL No. :	MFCD18384975
Formula :	C22H33ClN6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVIJWMOQODWNFN-UHFFFAOYSA-N
M.W :	416.99	Pubchem ID :	49867928
Synonyms :	BS-181 (hydrochloride);BS-181 hydrochloride	Chemical Name :	N5-(6-Aminohexyl)-N7-benzyl-3-isopropylpyrazolo[1,5-a]pyrimidine-5,7-diamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.45
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	124.37
TPSA :	80.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.87
Log Po/w (WLOGP) :	4.66
Log Po/w (MLOGP) :	3.29
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00295 mg/ml ; 0.00000708 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.29
Solubility :	0.000214 mg/ml ; 0.000000512 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000112 mg/ml ; 0.000000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.58

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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