2-Chloropyridine-3,4-diamine

Introduction

CAS No. :	39217-08-8	MDL No. :	MFCD07363739
Formula :	C5H6ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PWOIYBVEDIFBEO-UHFFFAOYSA-N
M.W :	143.57	Pubchem ID :	285736
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 :	2.0
Molar Refractivity :	38.06
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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	4.47 mg/ml ; 0.0311 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	5.96 mg/ml ; 0.0415 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	1.81 mg/ml ; 0.0126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P272-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H319-H317	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine