7-Methylquinolin-8-amine

Introduction

CAS No. :	5470-82-6	MDL No. :	MFCD00168259
Formula :	C10H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LOVKAXWPSDVFJO-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	231556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.11
TPSA :	38.91 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	0.383 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.777 mg/ml ; 0.00491 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0304 mg/ml ; 0.000192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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