116183-81-4 (R)-Pyrrolidin-3-amine dihydrochloride

Introduction

CAS No. :	116183-81-4	MDL No. :	MFCD00070604
Formula :	C4H12Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJPNCMOUEXEGBL-RZFWHQLPSA-N
M.W :	159.06	Pubchem ID :	13500643
Synonyms :		Chemical Name :	(R)-Pyrrolidin-3-amine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.58
TPSA :	38.05 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.34

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	9.11 mg/ml ; 0.0573 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	14.7 mg/ml ; 0.0922 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	71.9 mg/ml ; 0.452 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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