7H-Pyrrolo[2,3-d]pyrimidine-4-carbonitrile

Introduction

CAS No. :	1005206-16-5	MDL No. :	MFCD17015948
Formula :	C7H4N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NEVJGNPIKVWRGX-UHFFFAOYSA-N
M.W :	144.13	Pubchem ID :	55288480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	38.6
TPSA :	65.36 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.36 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	3.15 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.361 mg/ml ; 0.00251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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