tert-Butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

Introduction

CAS No. :	227940-71-8	MDL No. :	MFCD08274937
Formula :	C19H28N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFLCCGFMLBSXBA-UHFFFAOYSA-N
M.W :	316.44	Pubchem ID :	22490266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.2
TPSA :	32.78 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.45
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.9
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0808 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.122 mg/ml ; 0.000385 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0465 mg/ml ; 0.000147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.91

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

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