(S)-5-(1-Aminoethyl)-2-methylaniline dihydrochloride

Introduction

CAS No. :	2109874-06-6	MDL No. :	MFCD31555227
Formula :	C9H16Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DAIWTRNBZQUMAG-KLXURFKVSA-N
M.W :	223.14	Pubchem ID :	132353685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	62.22
TPSA :	52.04 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.241 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.194 mg/ml ; 0.000867 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.734 mg/ml ; 0.00329 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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