117528-58-2|2,4-Dichloro-3-cyano-5-fluorobenzoic acid

Introduction

CAS No. :	117528-58-2	MDL No. :	MFCD18801150
Formula :	C8H2Cl2FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAJAHSZQWFSIFX-UHFFFAOYSA-N
M.W :	234.01	Pubchem ID :	10900541
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	48.09
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.174 mg/ml ; 0.000742 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0832 mg/ml ; 0.000356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0985 mg/ml ; 0.000421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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