380844-49-5|7-(3-Chloropropoxy)-4-((2,4-dichloro-5-methoxyphenyl)amino)-6-methoxyquinoline-3-carboni

Introduction

CAS No. :	380844-49-5	MDL No. :	MFCD09833975
Formula :	C21H18Cl3N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GASHKCRNJZBFBE-UHFFFAOYSA-N
M.W :	466.75	Pubchem ID :	11048920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.91
TPSA :	76.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	6.12
Log Po/w (WLOGP) :	6.18
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	5.93
Consensus Log Po/w :	4.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000163 mg/ml ; 0.00000035 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.51
Solubility :	0.0000145 mg/ml ; 0.0000000312 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.27
Solubility :	0.00000025 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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