tert-Butyl 4-nitro-1H-indole-1-carboxylate

Introduction

CAS No. :	913836-24-5	MDL No. :	MFCD08689543
Formula :	C13H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKMLUDGMHPZXGN-UHFFFAOYSA-N
M.W :	262.26	Pubchem ID :	25307166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.96
TPSA :	77.05 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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0819 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-4.39
Solubility :	0.0108 mg/ml ; 0.0000411 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.476 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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