4-Methoxy-1H-pyrazolo[3,4-d]pyrimidin-6-amine

Introduction

CAS No. :	100644-67-5	MDL No. :	MFCD09264064
Formula :	C6H7N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGSDDGDWMGPLPH-UHFFFAOYSA-N
M.W :	165.15	Pubchem ID :	11252197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.58
TPSA :	89.71 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.16 mg/ml ; 0.0373 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	4.55 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.96 mg/ml ; 0.0119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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