4-Fluoro-2-methyl-1H-indol-5-amine

Introduction

CAS No. :	398487-76-8	MDL No. :	MFCD09836135
Formula :	C9H9FN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OLSQELJCNPMVRU-UHFFFAOYSA-N
M.W :	164.18	Pubchem ID :	44558426
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.63
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 :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.421 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.701 mg/ml ; 0.00427 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.043 mg/ml ; 0.000262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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

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