tert-Butyl 5,6-dihydro-1H-pyrazolo[3,4-b]pyridine-7(4H)-carboxylate

Introduction

CAS No. :	2109805-74-3	MDL No. :	MFCD31539843
Formula :	C11H17N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VUBPSENHUFJDLP-UHFFFAOYSA-N
M.W :	223.27	Pubchem ID :	132343709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.33
TPSA :	58.22 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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.06 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.663 mg/ml ; 0.00297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.1 mg/ml ; 0.00491 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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

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