(1S,4S)-2-Benzyl-2,5-diazabicyclo[2.2.1]heptane dihydrobromide

Introduction

CAS No. :	116258-17-4	MDL No. :	MFCD08669797
Formula :	C12H18Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOMPEQIPSQFVMO-AQEKLAMFSA-N
M.W :	350.09	Pubchem ID :	14612542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.82
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0201 mg/ml ; 0.0000574 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.31
Solubility :	0.173 mg/ml ; 0.000494 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.271 mg/ml ; 0.000774 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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