tert-Butyl 3-benzyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

Introduction

CAS No. :	149771-43-7	MDL No. :	MFCD24465640
Formula :	C18H26N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOPMFGUNMBWHIS-UHFFFAOYSA-N
M.W :	302.41	Pubchem ID :	15740907
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.39
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0952 mg/ml ; 0.000315 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.122 mg/ml ; 0.000403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0831 mg/ml ; 0.000275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.93

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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