4-Amino-2,3-difluorobenzonitrile

Introduction

CAS No. :	112279-71-7	MDL No. :	MFCD09030642
Formula :	C7H4F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SITORLJYAUMNMW-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	14621038
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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.81 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.8
Solubility :	2.44 mg/ml ; 0.0158 mol/l
Class :	Very 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:	P261-P301+P310-P305+P351+P338	UN#:	3439
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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