3-Amino-5,6-dichloropyridine

Introduction

CAS No. :	98121-41-6	MDL No. :	MFCD03840434
Formula :	C5H4Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XTCHZNJJTQACES-UHFFFAOYSA-N
M.W :	163.01	Pubchem ID :	14595219
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 :	1.0
Molar Refractivity :	38.66
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.542 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	0.946 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.211 mg/ml ; 0.00129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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