3-Chloro-4-fluorobenzonitrile

Introduction

CAS No. :	117482-84-5	MDL No. :	MFCD00015431
Formula :	C7H3ClFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VAHXXQJJZKBZDX-UHFFFAOYSA-N
M.W :	155.56	Pubchem ID :	145525
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.12
TPSA :	23.79 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.46
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.248 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.388 mg/ml ; 0.00249 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0673 mg/ml ; 0.000433 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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