Benzyl 4-methyl-5-oxo-1,4-diazepane-1-carboxylate

Introduction

CAS No. :	1359072-90-4	MDL No. :	MFCD28347727
Formula :	C14H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZIASXLAHWGMUJC-UHFFFAOYSA-N
M.W :	262.30	Pubchem ID :	59833300
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.44
TPSA :	49.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.88 mg/ml ; 0.011 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	9.11 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.387 mg/ml ; 0.00148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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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