endo-8-Benzyl-8-azabicyclo[3.2.1]octan-3-amine

Introduction

CAS No. :	76272-35-0	MDL No. :	MFCD08460051
Formula :	C14H20N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZWXPIKAEAYGPF-AGUYFDCRSA-N
M.W :	216.32	Pubchem ID :	11031267
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.35
TPSA :	29.26 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.568 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.27 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.2 mg/ml ; 0.000925 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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