3-Chloro-4-fluorophenylacetonitrile

Introduction

CAS No. :	658-98-0	MDL No. :	MFCD01631553
Formula :	C8H5ClFN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GAUHFGRZXPVMQD-UHFFFAOYSA-N
M.W :	169.58	Pubchem ID :	2773725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.93
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.97
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.351 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.605 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0283 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:
Precautionary Statements:	P262-P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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