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

Introduction

CAS No. :	330794-31-5	MDL No. :	MFCD26743438
Formula :	C10H12IN5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNIKEMBOLNWAAC-UHFFFAOYSA-N
M.W :	329.14	Pubchem ID :	22346808
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.82
TPSA :	69.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.3
Solubility :	0.167 mg/ml ; 0.000506 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.563 mg/ml ; 0.00171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.285 mg/ml ; 0.000865 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.65

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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