3-Cyano-5-fluorobenzoic acid

Introduction

CAS No. :	327056-74-6	MDL No. :	MFCD05663717
Formula :	C8H4FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HADZSOZVTCEMNP-UHFFFAOYSA-N
M.W :	165.12	Pubchem ID :	2757963
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	1.78 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.16 mg/ml ; 0.00705 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 :	1.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P262-P280	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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