4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine

Introduction

CAS No. :	57564-94-0	MDL No. :	MFCD09025769
Formula :	C7H6ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEGGBXZHIWVHOI-UHFFFAOYSA-N
M.W :	199.66	Pubchem ID :	5324414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.62
TPSA :	66.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.15 mg/ml ; 0.000753 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0605 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.044 mg/ml ; 0.00022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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