8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine

Introduction

CAS No. :	873436-91-0	MDL No. :	MFCD18251588
Formula :	C18H21IN6O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUPVGFZUWFMATN-UHFFFAOYSA-N
M.W :	512.37	Pubchem ID :	9549213
Synonyms :	Pu-h 71;NSC 750424	Chemical Name :	8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.39
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	117.17
TPSA :	125.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00529 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.54
Solubility :	0.00149 mg/ml ; 0.00000291 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.21
Solubility :	0.000317 mg/ml ; 0.000000618 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.61

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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