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

Introduction

CAS No. :	5399-44-0	MDL No. :	MFCD13813768
Formula :	C6H7N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQXHGXDVBHJJJU-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	219854
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.05
TPSA :	80.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-0.04
Log Po/w (SILICOS-IT) :	0.81
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.62 mg/ml ; 0.031 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.06 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	0.997 mg/ml ; 0.00668 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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