6-Aminonicotinaldehyde hydrochloride

Introduction

CAS No. :	1588441-31-9	MDL No. :	MFCD22570335
Formula :	C6H7ClN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HWMXZDKTFAIWET-UHFFFAOYSA-N
M.W :	158.59	Pubchem ID :	71720939
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 :	40.99
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.27 mg/ml ; 0.0206 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.73 mg/ml ; 0.0298 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.29 mg/ml ; 0.027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

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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