tert-Butyl 2-(methylsulfonyl)-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

Introduction

CAS No. :	365996-87-8	MDL No. :	MFCD09839781
Formula :	C12H17N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWHKZXFLURWFDL-UHFFFAOYSA-N
M.W :	299.35	Pubchem ID :	18442821
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.5
TPSA :	97.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	6.0 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	6.28 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.542 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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