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

Introduction

CAS No. :	1207518-63-5	MDL No. :	MFCD17016053
Formula :	C8H6ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BFUCSJAQMGZHOP-UHFFFAOYSA-N
M.W :	211.61	Pubchem ID :	59361013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.18
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.79 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.651 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.122 mg/ml ; 0.000578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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