3-(Aminomethyl)-4-methoxyaniline dihydrochloride

Introduction

CAS No. :	102677-73-6	MDL No. :	MFCD03424318
Formula :	C8H14Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VVODDXYISDPIKT-UHFFFAOYSA-N
M.W :	225.12	Pubchem ID :	13015349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.94
TPSA :	61.27 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	1.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.716 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.605 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.44 mg/ml ; 0.00638 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

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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