1-tert-Butyl 3-methyl 1H-indole-1,3-dicarboxylate

Introduction

CAS No. :	338760-26-2	MDL No. :	MFCD06658476
Formula :	C15H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOWZQOSRBMJMJM-UHFFFAOYSA-N
M.W :	275.30	Pubchem ID :	29946128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.42
TPSA :	57.53 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.27
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.084 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0277 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.102 mg/ml ; 0.000369 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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

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