4-(Aminomethyl)-3,5-difluorobenzonitrile

Introduction

CAS No. :	633336-81-9	MDL No. :	MFCD16876870
Formula :	C8H6F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJJOHACEMLNFRG-UHFFFAOYSA-N
M.W :	168.14	Pubchem ID :	21905560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.75
TPSA :	49.81 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.25
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) :	-1.63
Solubility :	3.96 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.98 mg/ml ; 0.0475 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.14 mg/ml ; 0.00083 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

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

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