52407-92-8|3-Methyl-3,8-diazabicyclo[3.2.1]octane dihydrochloride

Introduction

CAS No. :	52407-92-8	MDL No. :	MFCD18083726
Formula :	C7H16Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFPCKNVBSYLJHT-UHFFFAOYSA-N
M.W :	199.12	Pubchem ID :	22924350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.99
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.18 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	3.37 mg/ml ; 0.0169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	30.7 mg/ml ; 0.154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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