5-Chloro-3-nitropicolinaldehyde

Introduction

CAS No. :	1086838-13-2	MDL No. :	MFCD18250468
Formula :	C6H3ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSRAYZCNSPVZHL-UHFFFAOYSA-N
M.W :	186.55	Pubchem ID :	72213340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.46
TPSA :	75.78 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	1.1
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	2.2 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	0.97 mg/ml ; 0.0052 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	1.99 mg/ml ; 0.0107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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