N,1-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Introduction

CAS No. :	5334-49-6	MDL No. :	MFCD05938843
Formula :	C7H9N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOTSAGHCUMHESG-UHFFFAOYSA-N
M.W :	163.18	Pubchem ID :	219753
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.89
TPSA :	55.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.5
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	0.09
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	3.61 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	9.43 mg/ml ; 0.0578 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.16
Solubility :	1.14 mg/ml ; 0.00697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

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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