2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol

Introduction

CAS No. :	1092351-67-1	MDL No. :	MFCD12196869
Formula :	C16H16N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFAQYJIYDMLAIM-UHFFFAOYSA-N
M.W :	308.34	Pubchem ID :	135565635
Synonyms :	PP242	Chemical Name :	2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	89.92
TPSA :	105.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.106 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.043 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00743 mg/ml ; 0.0000241 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.83

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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