4,5,6,7-Tetrahydropyrazolo[1,5-a]pyrimidine

Introduction

CAS No. :	126352-69-0	MDL No. :	MFCD08273904
Formula :	C6H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJFZVTDRWQVFDN-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	135627629
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.42
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.17
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	10.2 mg/ml ; 0.0824 mol/l
Class :	Very soluble
Log S (Ali) :	-0.29
Solubility :	62.8 mg/ml ; 0.51 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	6.99 mg/ml ; 0.0568 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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