3-Iodo-3H-pyrazolo[3,4-d]pyrimidin-4-amine

Introduction

CAS No. :	570409-85-7	MDL No. :	MFCD22199243
Formula :	C5H4IN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTOKBIDGOAGKEO-UHFFFAOYSA-N
M.W :	261.02	Pubchem ID :	56924488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.48
TPSA :	76.52 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.19 mg/ml ; 0.00456 mol/l
Class :	Soluble
Log S (Ali) :	-1.95
Solubility :	2.95 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.08 mg/ml ; 0.00412 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.49

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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