(R)-1-Benzyl-5-methyl-1,4-diazepane

Introduction

CAS No. :	1620097-06-4	MDL No. :	MFCD29075976
Formula :	C13H20N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PQJUKENLCKCHQX-GFCCVEGCSA-N
M.W :	204.31	Pubchem ID :	51624615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.66
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.706 mg/ml ; 0.00346 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	3.0 mg/ml ; 0.0147 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0372 mg/ml ; 0.000182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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