Pyridine-3,4,5-triamine

Introduction

CAS No. :	618439-82-0	MDL No. :	MFCD09753793
Formula :	C5H8N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UIQHHOMREHEPJX-UHFFFAOYSA-N
M.W :	124.14	Pubchem ID :	419566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	37.45
TPSA :	90.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.36
Log Po/w (XLOGP3) :	-1.19
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-1.44
Log Po/w (SILICOS-IT) :	-0.73
Consensus Log Po/w :	-0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	55.0 mg/ml ; 0.443 mol/l
Class :	Very soluble
Log S (Ali) :	-0.23
Solubility :	73.7 mg/ml ; 0.594 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	15.5 mg/ml ; 0.125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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