1-(Pyridin-3-yl)cyclopropanamine dihydrochloride

Introduction

CAS No. :	1187932-50-8	MDL No. :	MFCD08752627
Formula :	C8H12Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTOQLERDGYBWAV-UHFFFAOYSA-N
M.W :	207.10	Pubchem ID :	53407243
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.22
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.696 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.68 mg/ml ; 0.00811 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.733 mg/ml ; 0.00354 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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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