Methyl 2-chloro-3-(trifluoromethyl)isonicotinate

Introduction

CAS No. :	1227575-06-5	MDL No. :	MFCD16611604
Formula :	C8H5ClF3NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CSUGBJBJOJDEAL-UHFFFAOYSA-N
M.W :	239.58	Pubchem ID :	118704456
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.53
TPSA :	39.19 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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.224 mg/ml ; 0.000933 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.229 mg/ml ; 0.000954 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0587 mg/ml ; 0.000245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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

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