Methyl 3,4-diamino-2-methoxybenzoate

Introduction

CAS No. :	538372-37-1	MDL No. :	MFCD18970771
Formula :	C9H12N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWEQERJJDQFUDV-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	12097753
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 :	2.0
Molar Refractivity :	53.02
TPSA :	87.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.69

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	7.55 mg/ml ; 0.0385 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	3.22 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.54 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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