5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-N-(2-hydroxy-3-morpholinopropyl)-2,4-dimethyl-1H-pyrrole

Introduction

CAS No. :	627908-92-3	MDL No. :	MFCD16495822
Formula :	C23H27FN4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	442.48	Pubchem ID :	-
Synonyms :	SU 014813	Chemical Name :	5-((5-Fluoro-2-oxoindolin-3-ylidene)methyl)-N-(2-hydroxy-3-morpholinopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.39
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	125.16
TPSA :	106.69 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	0.91
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	0.69
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.498 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.813 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000393 mg/ml ; 0.000000887 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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