Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoate

Introduction

CAS No. :	155405-80-4	MDL No. :	MFCD17976681
Formula :	C16H16N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDEKSBCRJKAARB-UHFFFAOYSA-N
M.W :	312.32	Pubchem ID :	135471769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	86.66
TPSA :	113.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.55 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.156 mg/ml ; 0.000499 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.00105 mg/ml ; 0.00000337 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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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