Methyl 3-cyano-5-fluorobenzoate

Introduction

CAS No. :	886732-29-2	MDL No. :	MFCD08688582
Formula :	C9H6FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YZDWAFGKJVAXAM-UHFFFAOYSA-N
M.W :	179.15	Pubchem ID :	26597287
Synonyms :		Chemical Name :	Methyl 3-cyano-5-fluorobenzoate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.39
TPSA :	50.09 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) :	1.91
Log Po/w (XLOGP3) :	2.0
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.681 mg/ml ; 0.0038 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.376 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.261 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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