2-Amino-3,4-difluorobenzonitrile

Introduction

CAS No. :	1384265-40-0	MDL No. :	MFCD21606584
Formula :	C7H4F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWKVPHWFIGYGRI-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	71651683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.48
TPSA :	49.81 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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	0.815 mg/ml ; 0.00529 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.655 mg/ml ; 0.00425 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.67
Solubility :	0.332 mg/ml ; 0.00215 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P301+P310	UN#:	2811
Hazard Statements:	H301-H312-H332	Packing Group:	Ⅲ
GHS Pictogram:

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