Methyl 5-chloro-2-hydroxy-4-(trifluoromethyl)benzoate

Introduction

CAS No. :	1103837-39-3	MDL No. :	MFCD28405105
Formula :	C9H6ClF3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBMVLEGUYRDYPH-UHFFFAOYSA-N
M.W :	254.59	Pubchem ID :	91885100
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.76
TPSA :	46.53 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0519 mg/ml ; 0.000204 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0185 mg/ml ; 0.0000725 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.1 mg/ml ; 0.000393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.87

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

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