4-Oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carbonitrile

Introduction

CAS No. :	1801143-20-3	MDL No. :	MFCD30189012
Formula :	C7H3N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCLHVWPKZOEVON-UHFFFAOYSA-N
M.W :	177.18	Pubchem ID :	121232040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.96
TPSA :	97.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.86
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.0 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	1.54 mg/ml ; 0.00869 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.458 mg/ml ; 0.00258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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