7-Nitro-1,2,3,4-tetrahydroquinoline

Introduction

CAS No. :	30450-62-5	MDL No. :	MFCD00496654
Formula :	C9H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSWMGHRLUYADNA-UHFFFAOYSA-N
M.W :	178.19	Pubchem ID :	252513
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.16
TPSA :	57.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.393 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.131 mg/ml ; 0.000738 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.392 mg/ml ; 0.0022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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