4-(Difluoromethyl)-3-fluoropyridin-2-amine

Introduction

CAS No. :	1804438-73-0	MDL No. :	MFCD25476918
Formula :	C6H5F3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NOLBGZAWHKZWEV-UHFFFAOYSA-N
M.W :	162.11	Pubchem ID :	119023116
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.67
TPSA :	38.91 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) :	1.32
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.81 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	3.76 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.465 mg/ml ; 0.00287 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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