tert-Butyl 5-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine-1-carboxylate

Introduction

CAS No. :	916258-24-7	MDL No. :	MFCD13183735
Formula :	C12H14BrN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZVHYMSMKXHSFLB-UHFFFAOYSA-N
M.W :	312.16	Pubchem ID :	53385503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.4
TPSA :	57.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.034 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0266 mg/ml ; 0.0000853 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0456 mg/ml ; 0.000146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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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