(Z)-3-(6-Fluoro-1H-indol-3-yl)acrylonitrile

Introduction

CAS No. :	1350543-67-7	MDL No. :	MFCD27924179
Formula :	C11H7FN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PXZIHGFKKGMRNQ-UPHRSURJSA-N
M.W :	186.19	Pubchem ID :	53392062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.9
TPSA :	39.58 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.38
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.146 mg/ml ; 0.000785 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.122 mg/ml ; 0.000654 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.034 mg/ml ; 0.000182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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