N4-Methylpyridine-3,4-diamine

Introduction

CAS No. :	1839-17-4	MDL No. :	MFCD00982623
Formula :	C6H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CACZIDDDEFIYTF-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	910412
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.95
TPSA :	50.94 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.32
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	9.09 mg/ml ; 0.0738 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	20.1 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.08 mg/ml ; 0.00873 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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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