(Z)-5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-N-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrrole

Introduction

CAS No. :	874819-74-6	MDL No. :	MFCD25372034
Formula :	C22H28FN4O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOORBROPMMRREB-HBPAQXCTSA-N
M.W :	494.45	Pubchem ID :	16034840
Synonyms :	SU11654 phosphate;PHA 291639E phosphate;SU11654;Palladia	Chemical Name :	(Z)-5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-N-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrrole-3-carboxamide phosphate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	132.37
TPSA :	164.8 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	-1.98
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	0.48
Log Po/w (SILICOS-IT) :	4.62
Consensus Log Po/w :	1.18

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	15.6 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	54.5 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.000065 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

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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