2-(5-Nitropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline

Introduction

CAS No. :	416885-42-2	MDL No. :	MFCD01309003
Formula :	C14H13N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPLLSERLIHRSNQ-UHFFFAOYSA-N
M.W :	255.27	Pubchem ID :	2849052
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.54
TPSA :	61.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	0.62
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0927 mg/ml ; 0.000363 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0608 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0206 mg/ml ; 0.0000807 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.31

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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