6-Boc-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylic acid

Introduction

CAS No. :	821785-76-6	MDL No. :	MFCD10566759
Formula :	C12H17N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHDFHXCBQLIARA-UHFFFAOYSA-N
M.W :	267.28	Pubchem ID :	21952852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.58
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.73
TPSA :	95.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.99 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-2.42
Solubility :	1.02 mg/ml ; 0.00382 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.68
Solubility :	5.62 mg/ml ; 0.021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

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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