151266-23-8|3-Iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Introduction

CAS No. :	151266-23-8	MDL No. :	MFCD03787931
Formula :	C5H4IN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQAIUXZORKJOJY-UHFFFAOYSA-N
M.W :	261.02	Pubchem ID :	1519489
Synonyms :		Chemical Name :	3-Iodo-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.81
TPSA :	80.48 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.55
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	1.08 mg/ml ; 0.00412 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	4.43 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.454 mg/ml ; 0.00174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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