4-Chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

Introduction

CAS No. :	175201-94-2	MDL No. :	MFCD00067959
Formula :	C9H8ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LHEUUYZQYKWDSY-UHFFFAOYSA-N
M.W :	225.63	Pubchem ID :	614513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.73
TPSA :	68.01 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.726 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.854 mg/ml ; 0.00379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.739 mg/ml ; 0.00327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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