Methyl 3-methylbenzoate

Introduction

CAS No. :	99-36-5	MDL No. :	MFCD00008436
Formula :	C9H10O2	Boiling Point :	-
Linear Structure Formula :	CH3(C6H4)C(O)OCH3	InChI Key :	CPXCDEMFNPKOEF-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	7435
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.69
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) :	-5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	2.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.245 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.158 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.216 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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