4-Cyano-3-fluorobenzoic acid

Introduction

CAS No. :	176508-81-9	MDL No. :	MFCD03094324
Formula :	C8H4FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZWKNDLMYSLLMRF-UHFFFAOYSA-N
M.W :	165.12	Pubchem ID :	2778468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.07
TPSA :	61.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.812 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.32 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.23 mg/ml ; 0.00745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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