1-(4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl)-3-(m-tolyl)urea

Introduction

CAS No. :	501698-03-9	MDL No. :	MFCD31544386
Formula :	C20H17N5OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DZSUJUOJJJCWGG-UHFFFAOYSA-N
M.W :	375.45	Pubchem ID :	6539985
Synonyms :		Chemical Name :	1-(4-(4-Aminothieno[2,3-d]pyrimidin-5-yl)phenyl)-3-(m-tolyl)urea

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	110.94
TPSA :	121.17 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	3.76
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.0062 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.000378 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.65
Solubility :	0.00000833 mg/ml ; 0.0000000222 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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