Methyl 4,5-diaminopicolinate

Introduction

CAS No. :	850689-13-3	MDL No. :	MFCD13186746
Formula :	C7H9N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PLICIZFHDSQJEI-UHFFFAOYSA-N
M.W :	167.17	Pubchem ID :	66997018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	44.33
TPSA :	91.23 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-0.32
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	20.4 mg/ml ; 0.122 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	12.3 mg/ml ; 0.0733 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	7.03 mg/ml ; 0.0421 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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