6-Bromo-N-(3,4,5-trimethoxyphenyl)quinolin-4-amine

Introduction

CAS No. :	2226517-76-4	MDL No. :	MFCD31689258
Formula :	C18H17BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUOSKLDNVNGKRR-UHFFFAOYSA-N
M.W :	389.24	Pubchem ID :	134812846
Synonyms :		Chemical Name :	6-Bromo-N-(3,4,5-trimethoxyphenyl)quinolin-4-amine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.46
TPSA :	52.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00275 mg/ml ; 0.00000707 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.0027 mg/ml ; 0.00000692 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.0000143 mg/ml ; 0.0000000366 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

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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