1-(tert-Butyl)-6,7-dihydro-1H-pyrazolo[4,3-c]pyridin-4(5H)-one

Introduction

CAS No. :	1257403-88-5	MDL No. :	MFCD24616746
Formula :	C10H15N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFURXLSDVMGIEV-UHFFFAOYSA-N
M.W :	193.25	Pubchem ID :	119090940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.56
TPSA :	46.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	0.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.67 mg/ml ; 0.0293 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	18.3 mg/ml ; 0.0946 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.78 mg/ml ; 0.00404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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