4-Methyl-7H-pyrrolo[2,3-d]pyrimidine

Introduction

CAS No. :	945950-37-8	MDL No. :	MFCD13619883
Formula :	C7H7N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QWIAHMVNMONKCU-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	51341959
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.85
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.51
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.33 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	3.98 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.171 mg/ml ; 0.00129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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