6-Chloro-1-methyl-1H-pyrazolo[3,4-b]pyridin-3-amine

Introduction

CAS No. :	1076197-93-7	MDL No. :	MFCD11109857
Formula :	C7H7ClN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVSSTMLVQAUZMC-UHFFFAOYSA-N
M.W :	182.61	Pubchem ID :	45790041
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.2
TPSA :	56.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.662 mg/ml ; 0.00363 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.03 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.803 mg/ml ; 0.0044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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