3,5-Dichloro-4-fluoropyridine

Introduction

CAS No. :	916791-62-3	MDL No. :	MFCD07368620
Formula :	C5H2Cl2FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKPKLYSKLVUZKR-UHFFFAOYSA-N
M.W :	165.98	Pubchem ID :	34175034
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.21
TPSA :	12.89 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.292 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.27 mg/ml ; 0.00767 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0492 mg/ml ; 0.000296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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