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

Introduction

CAS No. :	479633-63-1	MDL No. :	MFCD09907939
Formula :	C13H10ClN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTOJSYRZQZOMOK-UHFFFAOYSA-N
M.W :	307.76	Pubchem ID :	44228967
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.57
TPSA :	73.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0209 mg/ml ; 0.0000679 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.38
Solubility :	0.0129 mg/ml ; 0.0000418 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00221 mg/ml ; 0.00000718 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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

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