Methyl 2-amino-6-methoxybenzoate hydrochloride

Introduction

CAS No. :	1448009-40-2	MDL No. :	N/A
Formula :	C9H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYSPHNWNOAKZCB-UHFFFAOYSA-N
M.W :	217.65	Pubchem ID :	20281692
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.58
TPSA :	61.55 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 :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.32 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0961 mg/ml ; 0.000442 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.25 mg/ml ; 0.00573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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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