(3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine dihydrochloride

Introduction

CAS No. :	1062580-52-2	MDL No. :	MFCD09864744
Formula :	C14H24Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CVQNXCBXFOIHLH-DAIKJZOUSA-N
M.W :	291.26	Pubchem ID :	45790119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	86.49
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 :	Yes
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.92
Log Po/w (WLOGP) :	3.19
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.02 mg/ml ; 0.0000685 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0335 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0368 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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