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

Introduction

CAS No. :	1105187-42-5	MDL No. :	MFCD08447404
Formula :	C11H16N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CCGFCEXVKKHXQK-UHFFFAOYSA-N
M.W :	236.27	Pubchem ID :	46839891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.81
TPSA :	81.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	8.14 mg/ml ; 0.0345 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	9.09 mg/ml ; 0.0385 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.93 mg/ml ; 0.00817 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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