(R)-2-Methyl-1-pyridin-2-yl-propylamine dihydrochloride

Introduction

CAS No. :	1965305-37-6	MDL No. :	MFCD26954804
Formula :	C9H16Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WQMCWVFMBPRHJX-KLQYNRQASA-N
M.W :	223.14	Pubchem ID :	86767543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.26
TPSA :	38.91 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.162 mg/ml ; 0.000724 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.147 mg/ml ; 0.00066 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.52
Solubility :	0.677 mg/ml ; 0.00303 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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