4-Chloro-6-iodo-7-tosyl-7H-pyrrolo[2,3-d]pyrimidine

Introduction

CAS No. :	479633-70-0	MDL No. :	MFCD14706177
Formula :	C13H9ClIN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRNWHEZFQFFNEW-UHFFFAOYSA-N
M.W :	433.65	Pubchem ID :	52911256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
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 :	89.29
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00193 mg/ml ; 0.00000446 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.08
Solubility :	0.00357 mg/ml ; 0.00000824 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.0
Solubility :	0.000434 mg/ml ; 0.000001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.95

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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