1-(2-Chloro-4-morpholinothieno[3,2-d]pyrimidin-6-yl)-N-methylmethanamine

Introduction

CAS No. :	955979-15-4	MDL No. :	MFCD28966047
Formula :	C12H15ClN4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGYOBHBOPXDZMF-UHFFFAOYSA-N
M.W :	298.79	Pubchem ID :	59592937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.73
TPSA :	78.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.332 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.281 mg/ml ; 0.000941 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0175 mg/ml ; 0.0000585 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

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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