1032903-62-0|4-(5-Isopropoxy-2-methyl-4-nitrophenyl)pyridine

Introduction

CAS No. :	1032903-62-0	MDL No. :	MFCD26407007
Formula :	C15H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FGDOUMVPHJHSCK-UHFFFAOYSA-N
M.W :	272.30	Pubchem ID :	59764545
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.57
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0363 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (Ali) :	-4.55
Solubility :	0.00772 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.87
Solubility :	0.00365 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

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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