(S)-N-Methyl-1-(1-methylpyrrolidin-2-yl)methanamine

Introduction

CAS No. :	175417-85-3	MDL No. :	MFCD18829960
Formula :	C7H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAGHQPQYMACYDU-ZETCQYMHSA-N
M.W :	128.22	Pubchem ID :	45087357
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.26
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	22.9 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (Ali) :	-0.28
Solubility :	67.8 mg/ml ; 0.529 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	6.64 mg/ml ; 0.0518 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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