tert-Butyl N-tert-butoxycarbonyl-N-(7H-purin-6-yl)carbamate

Introduction

CAS No. :	309947-86-2	MDL No. :	MFCD17676144
Formula :	C15H21N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WNOSWAQZBWMIGM-UHFFFAOYSA-N
M.W :	335.36	Pubchem ID :	10497007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.77
TPSA :	110.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.204 mg/ml ; 0.000609 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0166 mg/ml ; 0.0000494 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.179 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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