2-Benzamido-3-methoxy-3-oxopropyl benzoate

Introduction

CAS No. :	1239450-42-0	MDL No. :	MFCD23701367
Formula :	C18H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MDDRCWVRHYLORR-UHFFFAOYSA-N
M.W :	327.33	Pubchem ID :	46872911
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.17
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.94
TPSA :	81.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.147 mg/ml ; 0.00045 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0279 mg/ml ; 0.0000854 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.11
Solubility :	0.00255 mg/ml ; 0.0000078 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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

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