2-Chloro-5-(trifluoromethyl)nicotinonitrile

Introduction

CAS No. :	624734-22-1	MDL No. :	MFCD10697685
Formula :	C7H2ClF3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BWFBFKPZLKQYPR-UHFFFAOYSA-N
M.W :	206.55	Pubchem ID :	20071599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.96
TPSA :	36.68 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.412 mg/ml ; 0.00199 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.701 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0495 mg/ml ; 0.00024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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