Pyridine-3,4-diamine

Introduction

CAS No. :	54-96-6	MDL No. :	MFCD00006401
Formula :	C5H7N3	Boiling Point :	-
Linear Structure Formula :	(H2N)2C5H3N	InChI Key :	OYTKINVCDFNREN-UHFFFAOYSA-N
M.W :	109.13	Pubchem ID :	5918
Synonyms :	3,4-Diaminopyridine	Chemical Name :	Pyridine-3,4-diamine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	33.05
TPSA :	64.93 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) :	-7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	-0.86
Log Po/w (SILICOS-IT) :	0.01
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.75
Solubility :	19.4 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	44.9 mg/ml ; 0.412 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	6.25 mg/ml ; 0.0573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P280-P284-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H300+H330-H311-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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