4-Chloro-(2-trifluoromethyl)pyridine

Introduction

CAS No. :	131748-14-6	MDL No. :	MFCD07368047
Formula :	C6H3ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZINIBTZNSPWQR-UHFFFAOYSA-N
M.W :	181.54	Pubchem ID :	14761442
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 :	0.0
Molar Refractivity :	34.25
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.278 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.884 mg/ml ; 0.00487 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.53
Solubility :	0.0541 mg/ml ; 0.000298 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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