848139-78-6|6-Amino-4-((3-chloro-4-(pyridin-2-ylmethoxy)phenyl)amino)-7-ethoxyquinoline-3-carbonitri

Introduction

CAS No. :	848139-78-6	MDL No. :	MFCD12032114
Formula :	C24H20ClN5O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WRGKROVGVSWJMI-UHFFFAOYSA-N
M.W :	445.90	Pubchem ID :	25267648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.49
TPSA :	106.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	4.72
Log Po/w (WLOGP) :	5.31
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.00106 mg/ml ; 0.00000237 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.68
Solubility :	0.0000938 mg/ml ; 0.00000021 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.31
Solubility :	0.000000216 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.32

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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