3-Chloro-2-fluorobenzonitrile

Introduction

CAS No. :	94087-40-8	MDL No. :	MFCD00042206
Formula :	C7H3ClFN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHKLNKWJIDQKFV-UHFFFAOYSA-N
M.W :	155.56	Pubchem ID :	523100
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.282 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.481 mg/ml ; 0.00309 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 :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H312+H332	Packing Group:	N/A
GHS Pictogram:

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