(R)-3-Amino-1-methylpiperidine Dihydrochloride

Introduction

CAS No. :	1157849-50-7	MDL No. :	MFCD20926141
Formula :	C6H16Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LUOGVMPUQUBQTC-QYCVXMPOSA-N
M.W :	187.11	Pubchem ID :	68996496
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	52.29
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 :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.19 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	3.72 mg/ml ; 0.0199 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	84.5 mg/ml ; 0.452 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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