4-Ethoxy-2,3-difluorobenzonitrile

Introduction

CAS No. :	126162-96-7	MDL No. :	MFCD04973770
Formula :	C9H7F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVCHMZSUFSRXTF-UHFFFAOYSA-N
M.W :	183.15	Pubchem ID :	14495626
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.37
TPSA :	33.02 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.506 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.57 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.57
Solubility :	0.0488 mg/ml ; 0.000267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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