Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

Introduction

CAS No. :	144927-57-1	MDL No. :	MFCD11518913
Formula :	C9H8ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCLIRPRTLSCXET-UHFFFAOYSA-N
M.W :	225.63	Pubchem ID :	10561179
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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.512 mg/ml ; 0.00227 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.293 mg/ml ; 0.0013 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 :	1.82

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

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