6-Fluoro-1-methyl-1H-indole-3-carbaldehyde

Introduction

CAS No. :	441715-93-1	MDL No. :	MFCD07790764
Formula :	C10H8FNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IQKABDVTBNOGEW-UHFFFAOYSA-N
M.W :	177.18	Pubchem ID :	6498197
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.55
TPSA :	22.0 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.76 mg/ml ; 0.00429 mol/l
Class :	Soluble
Log S (Ali) :	-1.63
Solubility :	4.13 mg/ml ; 0.0233 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.151 mg/ml ; 0.000851 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	1759
Hazard Statements:	H318-H302	Packing Group:	Ⅲ
GHS Pictogram:

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