2-Chloro-5-isopropoxy-3-nitropyridine

Introduction

CAS No. :	1935294-81-7	MDL No. :	MFCD29761895
Formula :	C8H9ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWCWKLSNYIAQBJ-UHFFFAOYSA-N
M.W :	216.62	Pubchem ID :	92134263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.18
TPSA :	67.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.12
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.327 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0719 mg/ml ; 0.000332 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.554 mg/ml ; 0.00256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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