4-Amino-2,6-dichloronicotinaldehyde

Introduction

CAS No. :	1159813-21-4	MDL No. :	MFCD12400902
Formula :	C6H4Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	191.01	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.05
TPSA :	55.98 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.389 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.232 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.27 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

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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