6-Bromo-1H-indol-4-amine

Introduction

CAS No. :	350800-81-6	MDL No. :	MFCD03095013
Formula :	C8H7BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLQFZHDLYGMBCX-UHFFFAOYSA-N
M.W :	211.06	Pubchem ID :	10512663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.4
TPSA :	41.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.187 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.572 mg/ml ; 0.00271 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0348 mg/ml ; 0.000165 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

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

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