2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidine

Introduction

CAS No. :	36267-71-7	MDL No. :	MFCD00038619
Formula :	C7H8N2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSUYIZJJKIKWFN-UHFFFAOYSA-N
M.W :	152.22	Pubchem ID :	61951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.41
TPSA :	51.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.46 mg/ml ; 0.0227 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	7.48 mg/ml ; 0.0491 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.315 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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