Methyl 4-chloro-2-fluoro-6-methylbenzoate

Introduction

CAS No. :	1805525-21-6	MDL No. :	N/A
Formula :	C9H8ClFO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CGLYTKBVCSPYLN-UHFFFAOYSA-N
M.W :	202.61	Pubchem ID :	92133060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.66
TPSA :	26.3 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) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.156 mg/ml ; 0.000769 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.168 mg/ml ; 0.000829 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.035 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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