5-Ethynyl-2-fluoroaniline

Introduction

CAS No. :	1010422-58-8	MDL No. :	MFCD11036139
Formula :	C8H6FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NTSDAICHQULLSI-UHFFFAOYSA-N
M.W :	135.14	Pubchem ID :	45158820
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.74
TPSA :	26.02 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.02 mg/ml ; 0.00752 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	2.42 mg/ml ; 0.0179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	0.579 mg/ml ; 0.00429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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