(R)-1-Benzyl-N,N-dimethylpyrrolidin-3-amine

Introduction

CAS No. :	1235437-44-1	MDL No. :	MFCD11114423
Formula :	C13H20N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOTUMZCQANFRAM-CYBMUJFWSA-N
M.W :	204.31	Pubchem ID :	10375654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.84
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	2.02
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.711 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	3.61 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.15 mg/ml ; 0.000736 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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