Cyclopropyl(3-methylpyridin-2-yl)methanamine dihydrochloride

Introduction

CAS No. :	2061979-36-8	MDL No. :	MFCD29038796
Formula :	C10H16Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPNNLGFAGNVCRU-UHFFFAOYSA-N
M.W :	235.15	Pubchem ID :	127264651
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.11
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.209 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.263 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.48 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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