3-Chloro-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine

Introduction

CAS No. :	100859-88-9	MDL No. :	MFCD12407811
Formula :	C6H5ClN4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXUMCGPDKBIKSQ-UHFFFAOYSA-N
M.W :	200.65	Pubchem ID :	21098062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.41
TPSA :	79.76 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.308 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.108 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.104 mg/ml ; 0.000519 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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