857890-39-2 4-(3-Chloro-4-(3-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide methanesulf

Introduction

CAS No. :	857890-39-2	MDL No. :	MFCD18633219
Formula :	C22H23ClN4O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWLFIUUAYLEFCT-UHFFFAOYSA-N
M.W :	522.96	Pubchem ID :	11237762
Synonyms :	E7080 mesylate;Lenvatinib (mesylate);E-7080	Chemical Name :	4-(3-Chloro-4-(3-cyclopropylureido)phenoxy)-7-methoxyquinoline-6-carboxamide methanesulfonate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.23
Num. rotatable bonds :	8
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	130.32
TPSA :	178.32 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	1.87
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.66

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0444 mg/ml ; 0.000085 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00303 mg/ml ; 0.0000058 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.84
Solubility :	0.0000754 mg/ml ; 0.000000144 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.26

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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