7-Chloro-N-(p-tolyl)thiazolo[5,4-d]pyrimidin-2-amine

Introduction

CAS No. :	871266-80-7	MDL No. :	MFCD08437191
Formula :	C12H9ClN4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJXOZVKBZZJUHT-UHFFFAOYSA-N
M.W :	276.75	Pubchem ID :	11608818
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.73
TPSA :	78.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00578 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.000768 mg/ml ; 0.00000277 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000443 mg/ml ; 0.0000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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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