Methyl 3-oxo-3-(m-tolyl)propanoate

Introduction

CAS No. :	200404-35-9	MDL No. :	MFCD00086702
Formula :	C11H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXXOTNVLAORSGM-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	2760279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.5
TPSA :	43.37 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.679 mg/ml ; 0.00353 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.372 mg/ml ; 0.00193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.117 mg/ml ; 0.000607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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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