Methyl 4-bromo-1-cyclopropyl-1H-indole-6-carboxylate

Introduction

CAS No. :	1956327-64-2	MDL No. :	MFCD29921569
Formula :	C13H12BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRZITHSVIJWJMF-UHFFFAOYSA-N
M.W :	294.14	Pubchem ID :	118996616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.68
TPSA :	31.23 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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0526 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.141 mg/ml ; 0.000478 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0309 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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