4-Amino-5-chloronicotinaldehyde

Introduction

CAS No. :	1289175-56-9	MDL No. :	MFCD22547337
Formula :	C6H5ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPFJAJADROSJHH-UHFFFAOYSA-N
M.W :	156.57	Pubchem ID :	72183170
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	39.04
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	-0.22
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.13 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	4.24 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.22
Solubility :	0.95 mg/ml ; 0.00607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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