Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Introduction

CAS No. :	187725-00-4	MDL No. :	MFCD09839778
Formula :	C9H8ClN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BMVGJDTURCUCNP-UHFFFAOYSA-N
M.W :	225.63	Pubchem ID :	21262606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.99
TPSA :	67.87 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.313 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.13 mg/ml ; 0.000577 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0513 mg/ml ; 0.000228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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